2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C29H35F4N7O5S — CID 46205348

About 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46205348) has the molecular formula C29H35F4N7O5S and a molecular weight of 669.70 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 46205348
• Molecular Formula: C29H35F4N7O5S
• Molecular Weight: 669.70 g/mol
• Exact Mass: 669.24
• IUPAC Name: 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1ccc(CNc2nc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C29H35F4N7O5S/c1-39-10-8-18(9-11-39)36-27(41)20-13-25(45-4)23(14-22(20)30)37-28-35-16-21(29(31,32)33)26(38-28)34-15-17-6-7-19(44-3)12-24(17)40(2)46(5,42)43/h6-7,12-14,16,18H,8-11,15H2,1-5H3,(H,36,41)(H2,34,35,37,38)
• InChIKey: LSAINNFLQMWTDC-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.70
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 46205348) is 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is COc1ccc(CNc2nc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1.

What is the InChIKey of 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is LSAINNFLQMWTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F4N7O5S/c1-39-10-8-18(9-11-39)36-27(41)20-13-25(45-4)23(14-22(20)30)37-28-35-16-21(29(31,32)33)26(38-28)34-15-17-6-7-19(44-3)12-24(17)40(2)46(5,42)43/h6-7,12-14,16,18H,8-11,15H2,1-5H3,(H,36,41)(H2,34,35,37,38).

What are the key properties of 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 669.70 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46205348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).