3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane

C149H207BrCl4N34O16 — CID 161179485

IUPAC3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane
SMILESC.C1CCOC1.CC(C)(C)OC(=O)N1CCNCC1.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3C)c12.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCNCC4)ccc3C)c12.CCCC[C@H](N)CO.CCOC(=O)c1ccc(C)c(CBr)c1.CCOC(=O)c1ccc(C)c(Cn2ccc3nc(N)nc(Cl)c32)c1.Cc1ccc(C(=O)O)cc1Cn1ccc2nc(N)nc(Cl)c21.Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1Cn1ccc2nc(N)nc(Cl)c21.Nc1nc(Cl)c2c(n1)C=CC2
InChIInChI=1S/C30H45N7O3.C25H37N7O.C24H31ClN6O2.C17H17ClN4O2.C15H13ClN4O2.C11H13BrO2.C9H18N2O2.C7H6ClN3.C6H15NO.C4H8O.CH4/c1-6-7-8-24(20-38)32-27-26-25(33-28(31)34-27)11-12-37(26)19-23-17-22(10-9-21(23)2)18-35-13-15-36(16-14-35)29(39)40-30(3,4)5;1-3-4-5-21(17-33)28-24-23-22(29-25(26)30-24)8-11-32(23)16-20-14-19(7-6-18(20)2)15-31-12-9-27-10-13-31;1-16-5-6-17(14-29-9-11-30(12-10-29)23(32)33-24(2,3)4)13-18(16)15-31-8-7-19-20(31)21(25)28-22(26)27-19;1-3-24-16(23)11-5-4-10(2)12(8-11)9-22-7-6-13-14(22)15(18)21-17(19)20-13;1-8-2-3-9(14(21)22)6-10(8)7-20-5-4-11-12(20)13(16)19-15(17)18-11;1-3-14-11(13)9-5-4-8(2)10(6-9)7-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-4-2-1-3-5(4)10-7(9)11-6;1-2-3-4-6(7)5-8;1-2-4-5-3-1;/h9-12,17,24,38H,6-8,13-16,18-20H2,1-5H3,(H3,31,32,33,34);6-8,11,14,21,27,33H,3-5,9-10,12-13,15-17H2,1-2H3,(H3,26,28,29,30);5-8,13H,9-12,14-15H2,1-4H3,(H2,26,27,28);4-8H,3,9H2,1-2H3,(H2,19,20,21);2-6H,7H2,1H3,(H,21,22)(H2,17,18,19);4-6H,3,7H2,1-2H3;10H,4-7H2,1-3H3;1,3H,2H2,(H2,9,10,11);6,8H,2-5,7H2,1H3;1-4H2;1H4/t24-;21-;;;;;;;6-;;/m00......0../s1
InChIKeyUSGGORUQVVQMEW-YGJLBKQGSA-N
MW2952.23 g/mol
LogP24.23
Rot. Bonds38

About 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane

3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane (PubChem CID 161179485) has the molecular formula C149H207BrCl4N34O16 and a molecular weight of 2952.23 g/mol. Its IUPAC name is 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane.

Molecular Properties

Compound Name3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane
PubChem CID161179485
Molecular FormulaC149H207BrCl4N34O16
Molecular Weight2952.23 g/mol
Exact Mass2947.44
IUPAC Name3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane
SMILESC.C1CCOC1.CC(C)(C)OC(=O)N1CCNCC1.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3C)c12.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCNCC4)ccc3C)c12.CCCC[C@H](N)CO.CCOC(=O)c1ccc(C)c(CBr)c1.CCOC(=O)c1ccc(C)c(Cn2ccc3nc(N)nc(Cl)c32)c1.Cc1ccc(C(=O)O)cc1Cn1ccc2nc(N)nc(Cl)c21.Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1Cn1ccc2nc(N)nc(Cl)c21.Nc1nc(Cl)c2c(n1)C=CC2
InChIInChI=1S/C30H45N7O3.C25H37N7O.C24H31ClN6O2.C17H17ClN4O2.C15H13ClN4O2.C11H13BrO2.C9H18N2O2.C7H6ClN3.C6H15NO.C4H8O.CH4/c1-6-7-8-24(20-38)32-27-26-25(33-28(31)34-27)11-12-37(26)19-23-17-22(10-9-21(23)2)18-35-13-15-36(16-14-35)29(39)40-30(3,4)5;1-3-4-5-21(17-33)28-24-23-22(29-25(26)30-24)8-11-32(23)16-20-14-19(7-6-18(20)2)15-31-12-9-27-10-13-31;1-16-5-6-17(14-29-9-11-30(12-10-29)23(32)33-24(2,3)4)13-18(16)15-31-8-7-19-20(31)21(25)28-22(26)27-19;1-3-24-16(23)11-5-4-10(2)12(8-11)9-22-7-6-13-14(22)15(18)21-17(19)20-13;1-8-2-3-9(14(21)22)6-10(8)7-20-5-4-11-12(20)13(16)19-15(17)18-11;1-3-14-11(13)9-5-4-8(2)10(6-9)7-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-4-2-1-3-5(4)10-7(9)11-6;1-2-3-4-6(7)5-8;1-2-4-5-3-1;/h9-12,17,24,38H,6-8,13-16,18-20H2,1-5H3,(H3,31,32,33,34);6-8,11,14,21,27,33H,3-5,9-10,12-13,15-17H2,1-2H3,(H3,26,28,29,30);5-8,13H,9-12,14-15H2,1-4H3,(H2,26,27,28);4-8H,3,9H2,1-2H3,(H2,19,20,21);2-6H,7H2,1H3,(H,21,22)(H2,17,18,19);4-6H,3,7H2,1-2H3;10H,4-7H2,1-3H3;1,3H,2H2,(H2,9,10,11);6,8H,2-5,7H2,1H3;1-4H2;1H4/t24-;21-;;;;;;;6-;;/m00......0../s1
InChIKeyUSGGORUQVVQMEW-YGJLBKQGSA-N
XLogP24.23
TPSA667.75 Ų
H-Bond Donors15
H-Bond Acceptors46
Rotatable Bonds38
Heavy Atoms204
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002952.23
LogP ≤ 524.23
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane?
The IUPAC name of 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane (CID 161179485) is 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane.
What is the SMILES notation for 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane?
The canonical SMILES for 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane is C.C1CCOC1.CC(C)(C)OC(=O)N1CCNCC1.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3C)c12.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCNCC4)ccc3C)c12.CCCC[C@H](N)CO.CCOC(=O)c1ccc(C)c(CBr)c1.CCOC(=O)c1ccc(C)c(Cn2ccc3nc(N)nc(Cl)c32)c1.Cc1ccc(C(=O)O)cc1Cn1ccc2nc(N)nc(Cl)c21.Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1Cn1ccc2nc(N)nc(Cl)c21.Nc1nc(Cl)c2c(n1)C=CC2.
What is the InChIKey of 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane?
The InChIKey is USGGORUQVVQMEW-YGJLBKQGSA-N. The full InChI is InChI=1S/C30H45N7O3.C25H37N7O.C24H31ClN6O2.C17H17ClN4O2.C15H13ClN4O2.C11H13BrO2.C9H18N2O2.C7H6ClN3.C6H15NO.C4H8O.CH4/c1-6-7-8-24(20-38)32-27-26-25(33-28(31)34-27)11-12-37(26)19-23-17-22(10-9-21(23)2)18-35-13-15-36(16-14-35)29(39)40-30(3,4)5;1-3-4-5-21(17-33)28-24-23-22(29-25(26)30-24)8-11-32(23)16-20-14-19(7-6-18(20)2)15-31-12-9-27-10-13-31;1-16-5-6-17(14-29-9-11-30(12-10-29)23(32)33-24(2,3)4)13-18(16)15-31-8-7-19-20(31)21(25)28-22(26)27-19;1-3-24-16(23)11-5-4-10(2)12(8-11)9-22-7-6-13-14(22)15(18)21-17(19)20-13;1-8-2-3-9(14(21)22)6-10(8)7-20-5-4-11-12(20)13(16)19-15(17)18-11;1-3-14-11(13)9-5-4-8(2)10(6-9)7-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-4-2-1-3-5(4)10-7(9)11-6;1-2-3-4-6(7)5-8;1-2-4-5-3-1;/h9-12,17,24,38H,6-8,13-16,18-20H2,1-5H3,(H3,31,32,33,34);6-8,11,14,21,27,33H,3-5,9-10,12-13,15-17H2,1-2H3,(H3,26,28,29,30);5-8,13H,9-12,14-15H2,1-4H3,(H2,26,27,28);4-8H,3,9H2,1-2H3,(H2,19,20,21);2-6H,7H2,1H3,(H,21,22)(H2,17,18,19);4-6H,3,7H2,1-2H3;10H,4-7H2,1-3H3;1,3H,2H2,(H2,9,10,11);6,8H,2-5,7H2,1H3;1-4H2;1H4/t24-;21-;;;;;;;6-;;/m00......0../s1.
What are the key properties of 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane?
3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane has a molecular weight of 2952.23 g/mol, XLogP of 24.23, 38 rotatable bonds, 15 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoic acid;(2S)-2-aminohexan-1-ol;(2S)-2-[[2-amino-5-[[2-methyl-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;tert-butyl 4-[[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methylbenzoate;ethyl 3-(bromomethyl)-4-methylbenzoate;methane;oxolane is sourced from PubChem (CID 161179485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).