N-(3-methylbutyl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]benzamide

C26H31F3N6O3S — CID 171406373

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

N-(3-methylbutyl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]benzamide (PubChem CID 171406373) has the molecular formula C26H31F3N6O3S and a molecular weight of 564.63 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]benzamide
• PubChem CID: 171406373
• Molecular Formula: C26H31F3N6O3S
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.21
• IUPAC Name: N-(3-methylbutyl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]benzamide
• SMILES: CC(C)CCNC(=O)c1cccc(Cc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c1
• InChI: InChI=1S/C26H31F3N6O3S/c1-17(2)10-12-31-25(36)19-8-5-7-18(13-19)14-22-32-16-21(26(27,28)29)23(34-22)33-15-20-9-6-11-30-24(20)35(3)39(4,37)38/h5-9,11,13,16-17H,10,12,14-15H2,1-4H3,(H,31,36)(H,32,33,34)
• InChIKey: PYMOGWHDNLLTOP-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-methylbutyl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]benzamide (CID 171406373) is N-(3-methylbutyl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]benzamide.

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

The canonical SMILES for N-(3-methylbutyl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]benzamide is CC(C)CCNC(=O)c1cccc(Cc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c1.

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

The InChIKey is PYMOGWHDNLLTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O3S/c1-17(2)10-12-31-25(36)19-8-5-7-18(13-19)14-22-32-16-21(26(27,28)29)23(34-22)33-15-20-9-6-11-30-24(20)35(3)39(4,37)38/h5-9,11,13,16-17H,10,12,14-15H2,1-4H3,(H,31,36)(H,32,33,34).

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

N-(3-methylbutyl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]benzamide has a molecular weight of 564.63 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]benzamide is sourced from PubChem (CID 171406373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).