6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one

C25H21ClF3N9O — CID 142478321

About 6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one

6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one (PubChem CID 142478321) has the molecular formula C25H21ClF3N9O and a molecular weight of 555.95 g/mol. Its IUPAC name is 6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one
• PubChem CID: 142478321
• Molecular Formula: C25H21ClF3N9O
• Molecular Weight: 555.95 g/mol
• Exact Mass: 555.15
• IUPAC Name: 6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one
• SMILES: Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3nc(-n4ccc(C(F)(F)F)n4)ncc3Cl)ccc21
• InChI: InChI=1S/C25H21ClF3N9O/c1-24(2,22-30-8-4-9-31-22)35-17-12-20(39)37(3)18-6-5-14(11-15(17)18)33-21-16(26)13-32-23(34-21)38-10-7-19(36-38)25(27,28)29/h4-13,35H,1-3H3,(H,32,33,34)
• InChIKey: NAYZZYNLQYSXBB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 115.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.95
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one?

The IUPAC name of 6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one (CID 142478321) is 6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one.

What is the SMILES notation for 6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one?

The canonical SMILES for 6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one is Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3nc(-n4ccc(C(F)(F)F)n4)ncc3Cl)ccc21.

What is the InChIKey of 6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one?

The InChIKey is NAYZZYNLQYSXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N9O/c1-24(2,22-30-8-4-9-31-22)35-17-12-20(39)37(3)18-6-5-14(11-15(17)18)33-21-16(26)13-32-23(34-21)38-10-7-19(36-38)25(27,28)29/h4-13,35H,1-3H3,(H,32,33,34).

What are the key properties of 6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one?

6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one has a molecular weight of 555.95 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one is sourced from PubChem (CID 142478321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).