N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide

C20H22F3N9O2S — CID 168876737

About N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide

N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide (PubChem CID 168876737) has the molecular formula C20H22F3N9O2S and a molecular weight of 509.52 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide
• PubChem CID: 168876737
• Molecular Formula: C20H22F3N9O2S
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.16
• IUPAC Name: N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide
• SMILES: CN(c1nccnc1CNc1nc(Nc2ccc3c(n2)CCNC3)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C20H22F3N9O2S/c1-32(35(2,33)34)18-15(25-7-8-26-18)11-27-17-13(20(21,22)23)10-28-19(31-17)30-16-4-3-12-9-24-6-5-14(12)29-16/h3-4,7-8,10,24H,5-6,9,11H2,1-2H3,(H2,27,28,29,30,31)
• InChIKey: CYPQFVKTHOULHZ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 137.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide?

The IUPAC name of N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide (CID 168876737) is N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide is CN(c1nccnc1CNc1nc(Nc2ccc3c(n2)CCNC3)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide?

The InChIKey is CYPQFVKTHOULHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N9O2S/c1-32(35(2,33)34)18-15(25-7-8-26-18)11-27-17-13(20(21,22)23)10-28-19(31-17)30-16-4-3-12-9-24-6-5-14(12)29-16/h3-4,7-8,10,24H,5-6,9,11H2,1-2H3,(H2,27,28,29,30,31).

What are the key properties of N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide?

N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide has a molecular weight of 509.52 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide is sourced from PubChem (CID 168876737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).