[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride

C108H147BrCl4N26O14 — CID 157113961

About [4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride

[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride (PubChem CID 157113961) has the molecular formula C108H147BrCl4N26O14 and a molecular weight of 2255.25 g/mol. Its IUPAC name is [4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: [4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride
• PubChem CID: 157113961
• Molecular Formula: C108H147BrCl4N26O14
• Molecular Weight: 2255.25 g/mol
• Exact Mass: 2250.95
• IUPAC Name: [4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride
• SMILES: C.CCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CCl)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CO)cc3OC)c12.CN(C(=O)OC(C)(C)C)C1CNC1.COC(=O)c1ccc(CBr)c(OC)c1.COC(=O)c1ccc(Cn2ccc3nc(N)nc(Cl)c32)c(OC)c1.Cl.Nc1nc(Cl)c2[nH]ccc2n1
• InChI: InChI=1S/C21H27N5O3.C20H26ClN5O.C20H27N5O2.C16H15ClN4O3.C10H11BrO3.C9H18N2O2.C6H5ClN4.C5H13N.CH4.ClH/c1-4-5-6-10-23-19-18-16(24-21(22)25-19)9-11-26(18)13-15-8-7-14(20(27)29-3)12-17(15)28-2;1-3-4-5-9-23-19-18-16(24-20(22)25-19)8-10-26(18)13-15-7-6-14(12-21)11-17(15)27-2;1-3-4-5-9-22-19-18-16(23-20(21)24-19)8-10-25(18)12-15-7-6-14(13-26)11-17(15)27-2;1-23-12-7-9(15(22)24-2)3-4-10(12)8-21-6-5-11-13(21)14(17)20-16(18)19-11;1-13-9-5-7(10(12)14-2)3-4-8(9)6-11;1-9(2,3)13-8(12)11(4)7-5-10-6-7;7-5-4-3(1-2-9-4)10-6(8)11-5;1-2-3-4-5-6;;/h7-9,11-12H,4-6,10,13H2,1-3H3,(H3,22,23,24,25);6-8,10-11H,3-5,9,12-13H2,1-2H3,(H3,22,23,24,25);6-8,10-11,26H,3-5,9,12-13H2,1-2H3,(H3,21,22,23,24);3-7H,8H2,1-2H3,(H2,18,19,20);3-5H,6H2,1-2H3;7,10H,5-6H2,1-4H3;1-2,9H,(H2,8,10,11);2-6H2,1H3;1H4;1H
• InChIKey: ZCRNMVYRDZNVIE-UHFFFAOYSA-N
• XLogP: 20.13
• TPSA: 543.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 38
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2255.25
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

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-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride?

The IUPAC name of [4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride (CID 157113961) is [4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride.

What is the SMILES notation for [4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride?

The canonical SMILES for [4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride is C.CCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CCl)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CO)cc3OC)c12.CN(C(=O)OC(C)(C)C)C1CNC1.COC(=O)c1ccc(CBr)c(OC)c1.COC(=O)c1ccc(Cn2ccc3nc(N)nc(Cl)c32)c(OC)c1.Cl.Nc1nc(Cl)c2[nH]ccc2n1.

What is the InChIKey of [4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride?

The InChIKey is ZCRNMVYRDZNVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.C20H26ClN5O.C20H27N5O2.C16H15ClN4O3.C10H11BrO3.C9H18N2O2.C6H5ClN4.C5H13N.CH4.ClH/c1-4-5-6-10-23-19-18-16(24-21(22)25-19)9-11-26(18)13-15-8-7-14(20(27)29-3)12-17(15)28-2;1-3-4-5-9-23-19-18-16(24-20(22)25-19)8-10-26(18)13-15-7-6-14(12-21)11-17(15)27-2;1-3-4-5-9-22-19-18-16(23-20(21)24-19)8-10-25(18)12-15-7-6-14(13-26)11-17(15)27-2;1-23-12-7-9(15(22)24-2)3-4-10(12)8-21-6-5-11-13(21)14(17)20-16(18)19-11;1-13-9-5-7(10(12)14-2)3-4-8(9)6-11;1-9(2,3)13-8(12)11(4)7-5-10-6-7;7-5-4-3(1-2-9-4)10-6(8)11-5;1-2-3-4-5-6;;/h7-9,11-12H,4-6,10,13H2,1-3H3,(H3,22,23,24,25);6-8,10-11H,3-5,9,12-13H2,1-2H3,(H3,22,23,24,25);6-8,10-11,26H,3-5,9,12-13H2,1-2H3,(H3,21,22,23,24);3-7H,8H2,1-2H3,(H2,18,19,20);3-5H,6H2,1-2H3;7,10H,5-6H2,1-4H3;1-2,9H,(H2,8,10,11);2-6H2,1H3;1H4;1H.

What are the key properties of [4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride?

[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride has a molecular weight of 2255.25 g/mol, XLogP of 20.13, 38 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methanol;tert-butyl N-(azetidin-3-yl)-N-methylcarbamate;5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine;hydrochloride is sourced from PubChem (CID 157113961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).