N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine

C24H23ClF3N9 — CID 90099392

About N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine

N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine (PubChem CID 90099392) has the molecular formula C24H23ClF3N9 and a molecular weight of 529.96 g/mol. Its IUPAC name is N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine
• PubChem CID: 90099392
• Molecular Formula: C24H23ClF3N9
• Molecular Weight: 529.96 g/mol
• Exact Mass: 529.17
• IUPAC Name: N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine
• SMILES: FC(F)(F)Cn1cc(Cl)c(Nc2cc(-c3nc(N4CCNCC4)c4c(C5CC5)cncc4n3)ccn2)n1
• InChI: InChI=1S/C24H23ClF3N9/c25-17-12-37(13-24(26,27)28)35-22(17)33-19-9-15(3-4-31-19)21-32-18-11-30-10-16(14-1-2-14)20(18)23(34-21)36-7-5-29-6-8-36/h3-4,9-12,14,29H,1-2,5-8,13H2,(H,31,33,35)
• InChIKey: OATXUUYOCICGDC-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.96
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine?

The IUPAC name of N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine (CID 90099392) is N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine.

What is the SMILES notation for N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine?

The canonical SMILES for N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine is FC(F)(F)Cn1cc(Cl)c(Nc2cc(-c3nc(N4CCNCC4)c4c(C5CC5)cncc4n3)ccn2)n1.

What is the InChIKey of N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine?

The InChIKey is OATXUUYOCICGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N9/c25-17-12-37(13-24(26,27)28)35-22(17)33-19-9-15(3-4-31-19)21-32-18-11-30-10-16(14-1-2-14)20(18)23(34-21)36-7-5-29-6-8-36/h3-4,9-12,14,29H,1-2,5-8,13H2,(H,31,33,35).

What are the key properties of N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine?

N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine has a molecular weight of 529.96 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine is sourced from PubChem (CID 90099392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).