[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine

C142H193BrCl4N34O13 — CID 163414676

About [4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine

[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine (PubChem CID 163414676) has the molecular formula C142H193BrCl4N34O13 and a molecular weight of 2806.05 g/mol. Its IUPAC name is [4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine.

Molecular Properties

• Compound Name: [4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine
• PubChem CID: 163414676
• Molecular Formula: C142H193BrCl4N34O13
• Molecular Weight: 2806.05 g/mol
• Exact Mass: 2801.34
• IUPAC Name: [4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine
• SMILES: C1CCOC1.CC(C)(C)OC(=O)N1CCNCC1.CCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCNCC4)cc3C)c12.CCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3C)c12.COC(=O)c1ccc(CBr)c(OC)c1.COC(=O)c1ccc(Cn2ccc3nc(N)nc(Cl)c32)c(C)c1.Cc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cn1ccc2nc(N)nc(Cl)c21.Cc1cc(CO)ccc1Cn1ccc2nc(N)nc(Cl)c21.Nc1nc(Cl)c2c(n1)C=CC2
• InChI: InChI=1S/C28H41N7O2.C24H31ClN6O2.C24H35N7.C16H15ClN4O2.C15H15ClN4O.C10H11BrO3.C9H18N2O2.C7H6ClN3.C5H13N.C4H8O/c1-6-7-11-30-25-24-23(31-26(29)32-25)10-12-35(24)19-22-9-8-21(17-20(22)2)18-33-13-15-34(16-14-33)27(36)37-28(3,4)5;1-16-13-17(14-29-9-11-30(12-10-29)23(32)33-24(2,3)4)5-6-18(16)15-31-8-7-19-20(31)21(25)28-22(26)27-19;1-3-4-5-9-27-23-22-21(28-24(25)29-23)8-12-31(22)17-20-7-6-19(15-18(20)2)16-30-13-10-26-11-14-30;1-9-7-10(15(22)23-2)3-4-11(9)8-21-6-5-12-13(21)14(17)20-16(18)19-12;1-9-6-10(8-21)2-3-11(9)7-20-5-4-12-13(20)14(16)19-15(17)18-12;1-13-9-5-7(10(12)14-2)3-4-8(9)6-11;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;1-2-3-4-5-6;1-2-4-5-3-1/h8-10,12,17H,6-7,11,13-16,18-19H2,1-5H3,(H3,29,30,31,32);5-8,13H,9-12,14-15H2,1-4H3,(H2,26,27,28);6-8,12,15,26H,3-5,9-11,13-14,16-17H2,1-2H3,(H3,25,27,28,29);3-7H,8H2,1-2H3,(H2,18,19,20);2-6,21H,7-8H2,1H3,(H2,17,18,19);3-5H,6H2,1-2H3;10H,4-7H2,1-3H3;1,3H,2H2,(H2,9,10,11);2-6H2,1H3;1-4H2
• InChIKey: ADJNFBJNGIYXKF-UHFFFAOYSA-N
• XLogP: 23.83
• TPSA: 599.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 44
• Rotatable Bonds: 33
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2806.05
LogP ≤ 5	23.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine?

The IUPAC name of [4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine (CID 163414676) is [4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine.

What is the SMILES notation for [4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine?

The canonical SMILES for [4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine is C1CCOC1.CC(C)(C)OC(=O)N1CCNCC1.CCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCNCC4)cc3C)c12.CCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3C)c12.COC(=O)c1ccc(CBr)c(OC)c1.COC(=O)c1ccc(Cn2ccc3nc(N)nc(Cl)c32)c(C)c1.Cc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cn1ccc2nc(N)nc(Cl)c21.Cc1cc(CO)ccc1Cn1ccc2nc(N)nc(Cl)c21.Nc1nc(Cl)c2c(n1)C=CC2.

What is the InChIKey of [4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine?

The InChIKey is ADJNFBJNGIYXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O2.C24H31ClN6O2.C24H35N7.C16H15ClN4O2.C15H15ClN4O.C10H11BrO3.C9H18N2O2.C7H6ClN3.C5H13N.C4H8O/c1-6-7-11-30-25-24-23(31-26(29)32-25)10-12-35(24)19-22-9-8-21(17-20(22)2)18-33-13-15-34(16-14-33)27(36)37-28(3,4)5;1-16-13-17(14-29-9-11-30(12-10-29)23(32)33-24(2,3)4)5-6-18(16)15-31-8-7-19-20(31)21(25)28-22(26)27-19;1-3-4-5-9-27-23-22-21(28-24(25)29-23)8-12-31(22)17-20-7-6-19(15-18(20)2)16-30-13-10-26-11-14-30;1-9-7-10(15(22)23-2)3-4-11(9)8-21-6-5-12-13(21)14(17)20-16(18)19-12;1-9-6-10(8-21)2-3-11(9)7-20-5-4-12-13(20)14(16)19-15(17)18-12;1-13-9-5-7(10(12)14-2)3-4-8(9)6-11;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;1-2-3-4-5-6;1-2-4-5-3-1/h8-10,12,17H,6-7,11,13-16,18-19H2,1-5H3,(H3,29,30,31,32);5-8,13H,9-12,14-15H2,1-4H3,(H2,26,27,28);6-8,12,15,26H,3-5,9-11,13-14,16-17H2,1-2H3,(H3,25,27,28,29);3-7H,8H2,1-2H3,(H2,18,19,20);2-6,21H,7-8H2,1H3,(H2,17,18,19);3-5H,6H2,1-2H3;10H,4-7H2,1-3H3;1,3H,2H2,(H2,9,10,11);2-6H2,1H3;1-4H2.

What are the key properties of [4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine?

[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine has a molecular weight of 2806.05 g/mol, XLogP of 23.83, 33 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methanol;tert-butyl 4-[[4-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methylbenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;5-[[2-methyl-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;oxolane;pentan-1-amine is sourced from PubChem (CID 163414676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).