N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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)

C74H81ClN18O9 — CID 162035233

About N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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)

N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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) (PubChem CID 162035233) has the molecular formula C74H81ClN18O9 and a molecular weight of 1402.03 g/mol. Its IUPAC name is N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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).

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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)
• PubChem CID: 162035233
• Molecular Formula: C74H81ClN18O9
• Molecular Weight: 1402.03 g/mol
• Exact Mass: 1400.61
• IUPAC Name: N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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)
• SMILES: COC1C(Nc2ccnc(C)n2)=CC(Cl)=CN1C.COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cc1Nc1ccnc(C)n1.COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cc1Nc1ccnc(C)n1
• InChI: InChI=1S/2C31H33N7O4.C12H15ClN4O/c2*1-18-32-9-7-27(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;1-8-14-5-4-11(15-8)16-10-6-9(13)7-17(2)12(10)18-3/h2*6-9,12-13,16H,10-11,14-15,17H2,1-5H3,(H,32,35,36);4-7,12H,1-3H3,(H,14,15,16)
• InChIKey: YWODYWGANMBDOH-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 299.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.03
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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)?

The IUPAC name of N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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) (CID 162035233) is N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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).

What is the SMILES notation for N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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)?

The canonical SMILES for N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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) is COC1C(Nc2ccnc(C)n2)=CC(Cl)=CN1C.COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cc1Nc1ccnc(C)n1.COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cc1Nc1ccnc(C)n1.

What is the InChIKey of N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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)?

The InChIKey is YWODYWGANMBDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H33N7O4.C12H15ClN4O/c2*1-18-32-9-7-27(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;1-8-14-5-4-11(15-8)16-10-6-9(13)7-17(2)12(10)18-3/h2*6-9,12-13,16H,10-11,14-15,17H2,1-5H3,(H,32,35,36);4-7,12H,1-3H3,(H,14,15,16).

What are the key properties of N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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)?

N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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) has a molecular weight of 1402.03 g/mol, XLogP of 11.37, 17 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxy-1-methyl-2H-pyridin-3-yl)-2-methylpyrimidin-4-amine;bis([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) is sourced from PubChem (CID 162035233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).