4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol

C96H131FN22O5S — CID 159112147

About 4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol

4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol (PubChem CID 159112147) has the molecular formula C96H131FN22O5S and a molecular weight of 1724.32 g/mol. Its IUPAC name is 4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol.

Molecular Properties

• Compound Name: 4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol
• PubChem CID: 159112147
• Molecular Formula: C96H131FN22O5S
• Molecular Weight: 1724.32 g/mol
• Exact Mass: 1723.04
• IUPAC Name: 4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol
• SMILES: CCCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3ccc(OC)cc3)c12.CCCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3ccccc3F)c12.CCCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3cscn3)c12.CCCCn1ccc2nc(N)nc(NCc3ccccc3)c21.CCC[C@@H](CCO)Nc1nc(C)nc2ccn(CC3CCC3)c12
• InChI: InChI=1S/C22H30N4O2.C21H27FN4O.C18H25N5OS.C18H28N4O.C17H21N5/c1-4-5-6-18(12-14-27)25-22-21-20(23-16(2)24-22)11-13-26(21)15-17-7-9-19(28-3)10-8-17;1-3-4-8-17(11-13-27)25-21-20-19(23-15(2)24-21)10-12-26(20)14-16-7-5-6-9-18(16)22;1-3-4-5-14(7-9-24)22-18-17-16(20-13(2)21-18)6-8-23(17)10-15-11-25-12-19-15;1-3-5-15(9-11-23)21-18-17-16(19-13(2)20-18)8-10-22(17)12-14-6-4-7-14;1-2-3-10-22-11-9-14-15(22)16(21-17(18)20-14)19-12-13-7-5-4-6-8-13/h7-11,13,18,27H,4-6,12,14-15H2,1-3H3,(H,23,24,25);5-7,9-10,12,17,27H,3-4,8,11,13-14H2,1-2H3,(H,23,24,25);6,8,11-12,14,24H,3-5,7,9-10H2,1-2H3,(H,20,21,22);8,10,14-15,23H,3-7,9,11-12H2,1-2H3,(H,19,20,21);4-9,11H,2-3,10,12H2,1H3,(H3,18,19,20,21)/t18-;17-;14-;15-;/m0000./s1
• InChIKey: KEQAWRRAYWJQFU-GHTQCFFOSA-N
• XLogP: 18.96
• TPSA: 342.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 42
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1724.32
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol?

The IUPAC name of 4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol (CID 159112147) is 4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol.

What is the SMILES notation for 4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol?

The canonical SMILES for 4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol is CCCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3ccc(OC)cc3)c12.CCCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3ccccc3F)c12.CCCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3cscn3)c12.CCCCn1ccc2nc(N)nc(NCc3ccccc3)c21.CCC[C@@H](CCO)Nc1nc(C)nc2ccn(CC3CCC3)c12.

What is the InChIKey of 4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol?

The InChIKey is KEQAWRRAYWJQFU-GHTQCFFOSA-N. The full InChI is InChI=1S/C22H30N4O2.C21H27FN4O.C18H25N5OS.C18H28N4O.C17H21N5/c1-4-5-6-18(12-14-27)25-22-21-20(23-16(2)24-22)11-13-26(21)15-17-7-9-19(28-3)10-8-17;1-3-4-8-17(11-13-27)25-21-20-19(23-15(2)24-21)10-12-26(20)14-16-7-5-6-9-18(16)22;1-3-4-5-14(7-9-24)22-18-17-16(20-13(2)21-18)6-8-23(17)10-15-11-25-12-19-15;1-3-5-15(9-11-23)21-18-17-16(19-13(2)20-18)8-10-22(17)12-14-6-4-7-14;1-2-3-10-22-11-9-14-15(22)16(21-17(18)20-14)19-12-13-7-5-4-6-8-13/h7-11,13,18,27H,4-6,12,14-15H2,1-3H3,(H,23,24,25);5-7,9-10,12,17,27H,3-4,8,11,13-14H2,1-2H3,(H,23,24,25);6,8,11-12,14,24H,3-5,7,9-10H2,1-2H3,(H,20,21,22);8,10,14-15,23H,3-7,9,11-12H2,1-2H3,(H,19,20,21);4-9,11H,2-3,10,12H2,1H3,(H3,18,19,20,21)/t18-;17-;14-;15-;/m0000./s1.

What are the key properties of 4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol?

4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol has a molecular weight of 1724.32 g/mol, XLogP of 18.96, 42 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclobutylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol is sourced from PubChem (CID 159112147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).