(3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C104H147FN32O4S2 — CID 163934456

About (3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine

(3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 163934456) has the molecular formula C104H147FN32O4S2 and a molecular weight of 1992.67 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: (3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 163934456
• Molecular Formula: C104H147FN32O4S2
• Molecular Weight: 1992.67 g/mol
• Exact Mass: 1991.17
• IUPAC Name: (3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCCCNc1nc(N)nc2cc(F)n(Cc3ccccc3)c12.CCCC[C@@H](CCO)Nc1nc(N)nc2ccn(CC3CCC3)c12.CCCC[C@@H](CCO)Nc1nc(N)nc2ccn(Cc3cscn3)c12.CCCCn1ccc2nc(N)nc(NCc3ccccc3)c21.CCC[C@@H](CCO)Nc1nc(N)nc2ccn(CC3CCCCC3)c12.CCC[C@@H](CCO)Nc1nc(N)nc2ccn(Cc3cscn3)c12
• InChI: InChI=1S/C19H31N5O.C18H29N5O.C17H20FN5.C17H24N6OS.C17H21N5.C16H22N6OS/c1-2-6-15(10-12-25)21-18-17-16(22-19(20)23-18)9-11-24(17)13-14-7-4-3-5-8-14;1-2-3-7-14(9-11-24)20-17-16-15(21-18(19)22-17)8-10-23(16)12-13-5-4-6-13;1-2-3-9-20-16-15-13(21-17(19)22-16)10-14(18)23(15)11-12-7-5-4-6-8-12;1-2-3-4-12(6-8-24)20-16-15-14(21-17(18)22-16)5-7-23(15)9-13-10-25-11-19-13;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;1-2-3-11(5-7-23)19-15-14-13(20-16(17)21-15)4-6-22(14)8-12-9-24-10-18-12/h9,11,14-15,25H,2-8,10,12-13H2,1H3,(H3,20,21,22,23);8,10,13-14,24H,2-7,9,11-12H2,1H3,(H3,19,20,21,22);4-8,10H,2-3,9,11H2,1H3,(H3,19,20,21,22);5,7,10-12,24H,2-4,6,8-9H2,1H3,(H3,18,20,21,22);4-9,11H,2-3,10,12H2,1H3,(H3,18,19,20,21);4,6,9-11,23H,2-3,5,7-8H2,1H3,(H3,17,19,20,21)/t15-;14-;;12-;;11-/m00.0.0/s1
• InChIKey: RLMZSUDMBCLZNZ-SKKQCCJSSA-N
• XLogP: 18.91
• TPSA: 519.26 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 38
• Rotatable Bonds: 46
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1992.67
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of (3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 163934456) is (3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for (3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for (3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2cc(F)n(Cc3ccccc3)c12.CCCC[C@@H](CCO)Nc1nc(N)nc2ccn(CC3CCC3)c12.CCCC[C@@H](CCO)Nc1nc(N)nc2ccn(Cc3cscn3)c12.CCCCn1ccc2nc(N)nc(NCc3ccccc3)c21.CCC[C@@H](CCO)Nc1nc(N)nc2ccn(CC3CCCCC3)c12.CCC[C@@H](CCO)Nc1nc(N)nc2ccn(Cc3cscn3)c12.

What is the InChIKey of (3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is RLMZSUDMBCLZNZ-SKKQCCJSSA-N. The full InChI is InChI=1S/C19H31N5O.C18H29N5O.C17H20FN5.C17H24N6OS.C17H21N5.C16H22N6OS/c1-2-6-15(10-12-25)21-18-17-16(22-19(20)23-18)9-11-24(17)13-14-7-4-3-5-8-14;1-2-3-7-14(9-11-24)20-17-16-15(21-18(19)22-17)8-10-23(16)12-13-5-4-6-13;1-2-3-9-20-16-15-13(21-17(19)22-16)10-14(18)23(15)11-12-7-5-4-6-8-12;1-2-3-4-12(6-8-24)20-16-15-14(21-17(18)22-16)5-7-23(15)9-13-10-25-11-19-13;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;1-2-3-11(5-7-23)19-15-14-13(20-16(17)21-15)4-6-22(14)8-12-9-24-10-18-12/h9,11,14-15,25H,2-8,10,12-13H2,1H3,(H3,20,21,22,23);8,10,13-14,24H,2-7,9,11-12H2,1H3,(H3,19,20,21,22);4-8,10H,2-3,9,11H2,1H3,(H3,19,20,21,22);5,7,10-12,24H,2-4,6,8-9H2,1H3,(H3,18,20,21,22);4-9,11H,2-3,10,12H2,1H3,(H3,18,19,20,21);4,6,9-11,23H,2-3,5,7-8H2,1H3,(H3,17,19,20,21)/t15-;14-;;12-;;11-/m00.0.0/s1.

What are the key properties of (3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

(3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1992.67 g/mol, XLogP of 18.91, 46 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-amino-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-benzyl-5-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 163934456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).