10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C31H36N8O4 — CID 139381227

About 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 139381227) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

• Compound Name: 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
• PubChem CID: 139381227
• Molecular Formula: C31H36N8O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.29
• IUPAC Name: 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
• SMILES: CN1Cc2cc(NC3=CC(c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)=CN(C)C3O)nn2CC1=O
• InChI: InChI=1S/C31H36N8O4/c1-31(2)12-18-10-24-30(43)38(8-7-37(24)25(18)13-31)28-22(17-40)21(5-6-32-28)19-9-23(29(42)36(4)14-19)33-26-11-20-15-35(3)27(41)16-39(20)34-26/h5-6,9-11,14,29,40,42H,7-8,12-13,15-17H2,1-4H3,(H,33,34)
• InChIKey: MOTQZDRYNNWJAH-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 131.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The IUPAC name of 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 139381227) is 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The canonical SMILES for 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is CN1Cc2cc(NC3=CC(c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)=CN(C)C3O)nn2CC1=O.

What is the InChIKey of 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The InChIKey is MOTQZDRYNNWJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-31(2)12-18-10-24-30(43)38(8-7-37(24)25(18)13-31)28-22(17-40)21(5-6-32-28)19-9-23(29(42)36(4)14-19)33-26-11-20-15-35(3)27(41)16-39(20)34-26/h5-6,9-11,14,29,40,42H,7-8,12-13,15-17H2,1-4H3,(H,33,34).

What are the key properties of 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 584.68 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 139381227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).