2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

C90H110N32O12S — CID 160550179

About 2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (PubChem CID 160550179) has the molecular formula C90H110N32O12S and a molecular weight of 1864.15 g/mol. Its IUPAC name is 2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.

Molecular Properties

• Compound Name: 2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
• PubChem CID: 160550179
• Molecular Formula: C90H110N32O12S
• Molecular Weight: 1864.15 g/mol
• Exact Mass: 1862.87
• IUPAC Name: 2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
• SMILES: COC(=O)c1ccc(OC)c(Cn2c(=O)[nH]c3cnc(NC[C@@H]4CCNC4)nc32)c1.COc1ccc(NC(C)C)cc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCNC3)nc21.CS(=O)(=O)c1ccccc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCNC3)nc21.N#Cc1ccccc1Cn1c(=O)[nH]c2cnc(NCCCN)nc21.NCCCNc1ncc2[nH]c(=O)n(Cc3ccccc3O)c2n1
• InChI: InChI=1S/C21H29N7O2.C20H24N6O4.C18H22N6O3S.C16H17N7O.C15H18N6O2/c1-13(2)25-16-4-5-18(30-3)15(8-16)12-28-19-17(26-21(28)29)11-24-20(27-19)23-10-14-6-7-22-9-14;1-29-16-4-3-13(18(27)30-2)7-14(16)11-26-17-15(24-20(26)28)10-23-19(25-17)22-9-12-5-6-21-8-12;1-28(26,27)15-5-3-2-4-13(15)11-24-16-14(22-18(24)25)10-21-17(23-16)20-9-12-6-7-19-8-12;17-6-3-7-19-15-20-9-13-14(22-15)23(16(24)21-13)10-12-5-2-1-4-11(12)8-18;16-6-3-7-17-14-18-8-11-13(20-14)21(15(23)19-11)9-10-4-1-2-5-12(10)22/h4-5,8,11,13-14,22,25H,6-7,9-10,12H2,1-3H3,(H,26,29)(H,23,24,27);3-4,7,10,12,21H,5-6,8-9,11H2,1-2H3,(H,24,28)(H,22,23,25);2-5,10,12,19H,6-9,11H2,1H3,(H,22,25)(H,20,21,23);1-2,4-5,9H,3,6-7,10,17H2,(H,21,24)(H,19,20,22);1-2,4-5,8,22H,3,6-7,9,16H2,(H,19,23)(H,17,18,20)/t14-;2*12-;;/m111../s1
• InChIKey: QXYNMWHWDRVQSS-QNYLMRNYSA-N
• XLogP: 5.03
• TPSA: 601.08 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 39
• Rotatable Bonds: 33
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1864.15
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?

The IUPAC name of 2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (CID 160550179) is 2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.

What is the SMILES notation for 2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?

The canonical SMILES for 2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is COC(=O)c1ccc(OC)c(Cn2c(=O)[nH]c3cnc(NC[C@@H]4CCNC4)nc32)c1.COc1ccc(NC(C)C)cc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCNC3)nc21.CS(=O)(=O)c1ccccc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCNC3)nc21.N#Cc1ccccc1Cn1c(=O)[nH]c2cnc(NCCCN)nc21.NCCCNc1ncc2[nH]c(=O)n(Cc3ccccc3O)c2n1.

What is the InChIKey of 2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?

The InChIKey is QXYNMWHWDRVQSS-QNYLMRNYSA-N. The full InChI is InChI=1S/C21H29N7O2.C20H24N6O4.C18H22N6O3S.C16H17N7O.C15H18N6O2/c1-13(2)25-16-4-5-18(30-3)15(8-16)12-28-19-17(26-21(28)29)11-24-20(27-19)23-10-14-6-7-22-9-14;1-29-16-4-3-13(18(27)30-2)7-14(16)11-26-17-15(24-20(26)28)10-23-19(25-17)22-9-12-5-6-21-8-12;1-28(26,27)15-5-3-2-4-13(15)11-24-16-14(22-18(24)25)10-21-17(23-16)20-9-12-6-7-19-8-12;17-6-3-7-19-15-20-9-13-14(22-15)23(16(24)21-13)10-12-5-2-1-4-11(12)8-18;16-6-3-7-17-14-18-8-11-13(20-14)21(15(23)19-11)9-10-4-1-2-5-12(10)22/h4-5,8,11,13-14,22,25H,6-7,9-10,12H2,1-3H3,(H,26,29)(H,23,24,27);3-4,7,10,12,21H,5-6,8-9,11H2,1-2H3,(H,24,28)(H,22,23,25);2-5,10,12,19H,6-9,11H2,1H3,(H,22,25)(H,20,21,23);1-2,4-5,9H,3,6-7,10,17H2,(H,21,24)(H,19,20,22);1-2,4-5,8,22H,3,6-7,9,16H2,(H,19,23)(H,17,18,20)/t14-;2*12-;;/m111../s1.

What are the key properties of 2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?

2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one has a molecular weight of 1864.15 g/mol, XLogP of 5.03, 33 rotatable bonds, 17 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopropylamino)-9-[(2-hydroxyphenyl)methyl]-7H-purin-8-one;2-[[2-(3-aminopropylamino)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;9-[[2-methoxy-5-(propan-2-ylamino)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methyl 4-methoxy-3-[[8-oxo-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-9-yl]methyl]benzoate;9-[(2-methylsulfonylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is sourced from PubChem (CID 160550179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).