(3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C93H121F2N25O4S — CID 163964842

About (3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine

(3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 163964842) has the molecular formula C93H121F2N25O4S and a molecular weight of 1723.22 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: (3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 163964842
• Molecular Formula: C93H121F2N25O4S
• Molecular Weight: 1723.22 g/mol
• Exact Mass: 1721.97
• IUPAC Name: (3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCCC(C)Nc1nc(N)nc2ccn(Cc3ccc(OC)cc3)c12.CCCC(C)Nc1nc(N)nc2ccn(Cc3ccccc3F)c12.CCCCNc1nc(N)nc2ccn(Cc3cccs3)c12.CCCC[C@@H](CCO)Nc1nc(N)nc2ccn(Cc3ccc(OC)cc3)c12.CCCC[C@@H](CCO)Nc1nc(N)nc2ccn(Cc3ccccc3F)c12
• InChI: InChI=1S/C21H29N5O2.C20H26FN5O.C19H25N5O.C18H22FN5.C15H19N5S/c1-3-4-5-16(11-13-27)23-20-19-18(24-21(22)25-20)10-12-26(19)14-15-6-8-17(28-2)9-7-15;1-2-3-7-15(10-12-27)23-19-18-17(24-20(22)25-19)9-11-26(18)13-14-6-4-5-8-16(14)21;1-4-5-13(2)21-18-17-16(22-19(20)23-18)10-11-24(17)12-14-6-8-15(25-3)9-7-14;1-3-6-12(2)21-17-16-15(22-18(20)23-17)9-10-24(16)11-13-7-4-5-8-14(13)19;1-2-3-7-17-14-13-12(18-15(16)19-14)6-8-20(13)10-11-5-4-9-21-11/h6-10,12,16,27H,3-5,11,13-14H2,1-2H3,(H3,22,23,24,25);4-6,8-9,11,15,27H,2-3,7,10,12-13H2,1H3,(H3,22,23,24,25);6-11,13H,4-5,12H2,1-3H3,(H3,20,21,22,23);4-5,7-10,12H,3,6,11H2,1-2H3,(H3,20,21,22,23);4-6,8-9H,2-3,7,10H2,1H3,(H3,16,17,18,19)/t16-;15-;;;/m00.../s1
• InChIKey: SKTRYFBQHGQYFU-RQLUZOEHSA-N
• XLogP: 17.79
• TPSA: 402.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1723.22
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

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-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of (3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 163964842) is (3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for (3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for (3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCC(C)Nc1nc(N)nc2ccn(Cc3ccc(OC)cc3)c12.CCCC(C)Nc1nc(N)nc2ccn(Cc3ccccc3F)c12.CCCCNc1nc(N)nc2ccn(Cc3cccs3)c12.CCCC[C@@H](CCO)Nc1nc(N)nc2ccn(Cc3ccc(OC)cc3)c12.CCCC[C@@H](CCO)Nc1nc(N)nc2ccn(Cc3ccccc3F)c12.

What is the InChIKey of (3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is SKTRYFBQHGQYFU-RQLUZOEHSA-N. The full InChI is InChI=1S/C21H29N5O2.C20H26FN5O.C19H25N5O.C18H22FN5.C15H19N5S/c1-3-4-5-16(11-13-27)23-20-19-18(24-21(22)25-20)10-12-26(19)14-15-6-8-17(28-2)9-7-15;1-2-3-7-15(10-12-27)23-19-18-17(24-20(22)25-19)9-11-26(18)13-14-6-4-5-8-16(14)21;1-4-5-13(2)21-18-17-16(22-19(20)23-18)10-11-24(17)12-14-6-8-15(25-3)9-7-14;1-3-6-12(2)21-17-16-15(22-18(20)23-17)9-10-24(16)11-13-7-4-5-8-14(13)19;1-2-3-7-17-14-13-12(18-15(16)19-14)6-8-20(13)10-11-5-4-9-21-11/h6-10,12,16,27H,3-5,11,13-14H2,1-2H3,(H3,22,23,24,25);4-6,8-9,11,15,27H,2-3,7,10,12-13H2,1H3,(H3,22,23,24,25);6-11,13H,4-5,12H2,1-3H3,(H3,20,21,22,23);4-5,7-10,12H,3,6,11H2,1-2H3,(H3,20,21,22,23);4-6,8-9H,2-3,7,10H2,1H3,(H3,16,17,18,19)/t16-;15-;;;/m00.../s1.

What are the key properties of (3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

(3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1723.22 g/mol, XLogP of 17.79, 38 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 163964842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).