4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine

C28H25F2N9 — CID 90099117

About 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine

4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 90099117) has the molecular formula C28H25F2N9 and a molecular weight of 525.57 g/mol. Its IUPAC name is 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine
• PubChem CID: 90099117
• Molecular Formula: C28H25F2N9
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.22
• IUPAC Name: 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine
• SMILES: Fc1cccc(F)c1-n1cc(Nc2cc(-c3nc(N4CCNCC4)c4c(C5CC5)cncc4n3)ccn2)cn1
• InChI: InChI=1S/C28H25F2N9/c29-21-2-1-3-22(30)26(21)39-16-19(13-34-39)35-24-12-18(6-7-33-24)27-36-23-15-32-14-20(17-4-5-17)25(23)28(37-27)38-10-8-31-9-11-38/h1-3,6-7,12-17,31H,4-5,8-11H2,(H,33,35)
• InChIKey: VKNZAVTUHWCRRC-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine?

The IUPAC name of 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine (CID 90099117) is 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine.

What is the SMILES notation for 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine?

The canonical SMILES for 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine is Fc1cccc(F)c1-n1cc(Nc2cc(-c3nc(N4CCNCC4)c4c(C5CC5)cncc4n3)ccn2)cn1.

What is the InChIKey of 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine?

The InChIKey is VKNZAVTUHWCRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N9/c29-21-2-1-3-22(30)26(21)39-16-19(13-34-39)35-24-12-18(6-7-33-24)27-36-23-15-32-14-20(17-4-5-17)25(23)28(37-27)38-10-8-31-9-11-38/h1-3,6-7,12-17,31H,4-5,8-11H2,(H,33,35).

What are the key properties of 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine?

4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 525.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 90099117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).