N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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

C71H75ClN18O8 — CID 159156341

About N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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

N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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 159156341) has the molecular formula C71H75ClN18O8 and a molecular weight of 1343.95 g/mol. Its IUPAC name is N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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: N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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: 159156341
• Molecular Formula: C71H75ClN18O8
• Molecular Weight: 1343.95 g/mol
• Exact Mass: 1342.57
• IUPAC Name: N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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.COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cc1Nc1ccnc(C)n1.COc1ncc(Cl)cc1Nc1ccnc(C)n1
• InChI: InChI=1S/C31H33N7O4.C29H31N7O3.C11H11ClN4O/c1-18-32-9-7-27(35-18)36-24-12-21(16-34-29(24)41-5)22-6-8-33-28(23(22)17-42-19(2)39)38-11-10-37-25(30(38)40)13-20-14-31(3,4)15-26(20)37;1-17-30-8-6-25(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;1-7-13-4-3-10(15-7)16-9-5-8(12)6-14-11(9)17-2/h6-9,12-13,16H,10-11,14-15,17H2,1-5H3,(H,32,35,36);5-8,11-12,15,37H,9-10,13-14,16H2,1-4H3,(H,30,33,34);3-6H,1-2H3,(H,13,15,16)
• InChIKey: KJYAZUPBMHYHHY-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 302.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.95
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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 N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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 159156341) is N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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 N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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 N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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.COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cc1Nc1ccnc(C)n1.COc1ncc(Cl)cc1Nc1ccnc(C)n1.

What is the InChIKey of N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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 KJYAZUPBMHYHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O4.C29H31N7O3.C11H11ClN4O/c1-18-32-9-7-27(35-18)36-24-12-21(16-34-29(24)41-5)22-6-8-33-28(23(22)17-42-19(2)39)38-11-10-37-25(30(38)40)13-20-14-31(3,4)15-26(20)37;1-17-30-8-6-25(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;1-7-13-4-3-10(15-7)16-9-5-8(12)6-14-11(9)17-2/h6-9,12-13,16H,10-11,14-15,17H2,1-5H3,(H,32,35,36);5-8,11-12,15,37H,9-10,13-14,16H2,1-4H3,(H,30,33,34);3-6H,1-2H3,(H,13,15,16).

What are the key properties of N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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?

N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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 1343.95 g/mol, XLogP of 11.30, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxy-3-pyridinyl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;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 159156341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).