5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine

C117H120N40O9 — CID 157382946

About 5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine

5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 157382946) has the molecular formula C117H120N40O9 and a molecular weight of 2230.52 g/mol. Its IUPAC name is 5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 157382946
• Molecular Formula: C117H120N40O9
• Molecular Weight: 2230.52 g/mol
• Exact Mass: 2229.02
• IUPAC Name: 5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: COc1c(C)cnc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)c1C.COc1cccnc1Cn1ccc2nc(N)nc(NCc3cc(C)on3)c21.Cc1ccc(Cn2ccc3nc(C)nc(NCc4cc(C)on4)c32)nc1.Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2cc(C)on2)n1.Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2cc3ccccc3cn2)n1.Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2cn(-c3ccccc3)nn2)n1
• InChI: InChI=1S/C22H20N6O.C21H20N8O.C20H23N7O2.C19H20N6O.C18H19N7O2.C17H18N6O2/c1-14-9-18(27-29-14)12-24-22-21-20(25-15(2)26-22)7-8-28(21)13-19-10-16-5-3-4-6-17(16)11-23-19;1-14-10-16(26-30-14)11-22-21-20-19(23-15(2)24-21)8-9-28(20)12-17-13-29(27-25-17)18-6-4-3-5-7-18;1-11-8-22-16(13(3)18(11)28-4)10-27-6-5-15-17(27)19(25-20(21)24-15)23-9-14-7-12(2)29-26-14;1-12-4-5-15(20-9-12)11-25-7-6-17-18(25)19(23-14(3)22-17)21-10-16-8-13(2)26-24-16;1-11-8-12(24-27-11)9-21-17-16-13(22-18(19)23-17)5-7-25(16)10-14-15(26-2)4-3-6-20-14;1-10-6-13(21-24-10)8-18-17-16-15(19-12(3)20-17)4-5-23(16)9-14-7-11(2)25-22-14/h3-11H,12-13H2,1-2H3,(H,24,25,26);3-10,13H,11-12H2,1-2H3,(H,22,23,24);5-8H,9-10H2,1-4H3,(H3,21,23,24,25);4-9H,10-11H2,1-3H3,(H,21,22,23);3-8H,9-10H2,1-2H3,(H3,19,21,22,23);4-7H,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: BLCFXQYYQKDUMQ-UHFFFAOYSA-N
• XLogP: 19.28
• TPSA: 591.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 49
• Rotatable Bonds: 33
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2230.52
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of 5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of 5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 157382946) is 5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine is COc1c(C)cnc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)c1C.COc1cccnc1Cn1ccc2nc(N)nc(NCc3cc(C)on3)c21.Cc1ccc(Cn2ccc3nc(C)nc(NCc4cc(C)on4)c32)nc1.Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2cc(C)on2)n1.Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2cc3ccccc3cn2)n1.Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2cn(-c3ccccc3)nn2)n1.

What is the InChIKey of 5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is BLCFXQYYQKDUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O.C21H20N8O.C20H23N7O2.C19H20N6O.C18H19N7O2.C17H18N6O2/c1-14-9-18(27-29-14)12-24-22-21-20(25-15(2)26-22)7-8-28(21)13-19-10-16-5-3-4-6-17(16)11-23-19;1-14-10-16(26-30-14)11-22-21-20-19(23-15(2)24-21)8-9-28(20)12-17-13-29(27-25-17)18-6-4-3-5-7-18;1-11-8-22-16(13(3)18(11)28-4)10-27-6-5-15-17(27)19(25-20(21)24-15)23-9-14-7-12(2)29-26-14;1-12-4-5-15(20-9-12)11-25-7-6-17-18(25)19(23-14(3)22-17)21-10-16-8-13(2)26-24-16;1-11-8-12(24-27-11)9-21-17-16-13(22-18(19)23-17)5-7-25(16)10-14-15(26-2)4-3-6-20-14;1-10-6-13(21-24-10)8-18-17-16-15(19-12(3)20-17)4-5-23(16)9-14-7-11(2)25-22-14/h3-11H,12-13H2,1-2H3,(H,24,25,26);3-10,13H,11-12H2,1-2H3,(H,22,23,24);5-8H,9-10H2,1-4H3,(H3,21,23,24,25);4-9H,10-11H2,1-3H3,(H,21,22,23);3-8H,9-10H2,1-2H3,(H3,19,21,22,23);4-7H,8-9H2,1-3H3,(H,18,19,20).

What are the key properties of 5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?

5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 2230.52 g/mol, XLogP of 19.28, 33 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(isoquinolin-3-ylmethyl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N,5-bis[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(5-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 157382946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).