3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide

C29H33F3N8O5S — CID 126514008

About 3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide

3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide (PubChem CID 126514008) has the molecular formula C29H33F3N8O5S and a molecular weight of 662.70 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide
• PubChem CID: 126514008
• Molecular Formula: C29H33F3N8O5S
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.22
• IUPAC Name: 3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide
• SMILES: C=CC(=O)N1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccnc4N(C)S(C)(=O)=O)n3)c(OC)c2)CC1
• InChI: InChI=1S/C29H33F3N8O5S/c1-5-24(41)40-13-10-20(11-14-40)36-27(42)18-8-9-22(23(15-18)45-3)37-28-35-17-21(29(30,31)32)25(38-28)34-16-19-7-6-12-33-26(19)39(2)46(4,43)44/h5-9,12,15,17,20H,1,10-11,13-14,16H2,2-4H3,(H,36,42)(H2,34,35,37,38)
• InChIKey: NVTZBAXUHHVBSW-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 158.75 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	662.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide?

The IUPAC name of 3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide (CID 126514008) is 3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide.

What is the SMILES notation for 3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide?

The canonical SMILES for 3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide is C=CC(=O)N1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccnc4N(C)S(C)(=O)=O)n3)c(OC)c2)CC1.

What is the InChIKey of 3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide?

The InChIKey is NVTZBAXUHHVBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O5S/c1-5-24(41)40-13-10-20(11-14-40)36-27(42)18-8-9-22(23(15-18)45-3)37-28-35-17-21(29(30,31)32)25(38-28)34-16-19-7-6-12-33-26(19)39(2)46(4,43)44/h5-9,12,15,17,20H,1,10-11,13-14,16H2,2-4H3,(H,36,42)(H2,34,35,37,38).

What are the key properties of 3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide?

3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide has a molecular weight of 662.70 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide is sourced from PubChem (CID 126514008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).