10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C29H31N7O3 — CID 86684413

About 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 86684413) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-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-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
• PubChem CID: 86684413
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
• SMILES: COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccnc(C)n1
• InChI: InChI=1S/C29H31N7O3/c1-17-30-8-6-25(33-17)34-22-11-19(15-32-27(22)39-4)20-5-7-31-26(21(20)16-37)36-10-9-35-23(28(36)38)12-18-13-29(2,3)14-24(18)35/h5-8,11-12,15,37H,9-10,13-14,16H2,1-4H3,(H,30,33,34)
• InChIKey: NKEYBSSJSVJRGI-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-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-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 86684413) is 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-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-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-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-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccnc(C)n1.

What is the InChIKey of 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The InChIKey is NKEYBSSJSVJRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-17-30-8-6-25(33-17)34-22-11-19(15-32-27(22)39-4)20-5-7-31-26(21(20)16-37)36-10-9-35-23(28(36)38)12-18-13-29(2,3)14-24(18)35/h5-8,11-12,15,37H,9-10,13-14,16H2,1-4H3,(H,30,33,34).

What are the key properties of 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-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 525.61 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-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 86684413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).