4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide

C32H39ClF3N7O5S — CID 70668446

About 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide

4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide (PubChem CID 70668446) has the molecular formula C32H39ClF3N7O5S and a molecular weight of 726.22 g/mol. Its IUPAC name is 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
• PubChem CID: 70668446
• Molecular Formula: C32H39ClF3N7O5S
• Molecular Weight: 726.22 g/mol
• Exact Mass: 725.24
• IUPAC Name: 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(Cl)cc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C32H39ClF3N7O5S/c1-42(49(3,45)46)27-17-22(33)6-4-21(27)18-37-29-25(32(34,35)36)19-38-31(41-29)40-26-7-5-20(16-28(26)47-2)30(44)39-23-8-12-43(13-9-23)24-10-14-48-15-11-24/h4-7,16-17,19,23-24H,8-15,18H2,1-3H3,(H,39,44)(H2,37,38,40,41)
• InChIKey: JLMLFYRCNRVAJM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.22
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?

The IUPAC name of 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide (CID 70668446) is 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide.

What is the SMILES notation for 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?

The canonical SMILES for 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide is COc1cc(C(=O)NC2CCN(C3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(Cl)cc2N(C)S(C)(=O)=O)n1.

What is the InChIKey of 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?

The InChIKey is JLMLFYRCNRVAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClF3N7O5S/c1-42(49(3,45)46)27-17-22(33)6-4-21(27)18-37-29-25(32(34,35)36)19-38-31(41-29)40-26-7-5-20(16-28(26)47-2)30(44)39-23-8-12-43(13-9-23)24-10-14-48-15-11-24/h4-7,16-17,19,23-24H,8-15,18H2,1-3H3,(H,39,44)(H2,37,38,40,41).

What are the key properties of 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?

4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide has a molecular weight of 726.22 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 70668446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).