4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine

C26H24F4N8 — CID 90098847

About 4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine

4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine (PubChem CID 90098847) has the molecular formula C26H24F4N8 and a molecular weight of 524.53 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
• PubChem CID: 90098847
• Molecular Formula: C26H24F4N8
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.21
• IUPAC Name: 4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
• SMILES: FCC1CN(c2nc(-c3ccnc(Nc4cc(C(F)(F)F)ccn4)c3)nc3cncc(C4CC4)c23)CCN1
• InChI: InChI=1S/C26H24F4N8/c27-11-18-14-38(8-7-32-18)25-23-19(15-1-2-15)12-31-13-20(23)35-24(37-25)16-3-5-33-21(9-16)36-22-10-17(4-6-34-22)26(28,29)30/h3-6,9-10,12-13,15,18,32H,1-2,7-8,11,14H2,(H,33,34,36)
• InChIKey: FHMZJVIVELPMJS-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 91.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine?

The IUPAC name of 4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine (CID 90098847) is 4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine.

What is the SMILES notation for 4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine?

The canonical SMILES for 4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine is FCC1CN(c2nc(-c3ccnc(Nc4cc(C(F)(F)F)ccn4)c3)nc3cncc(C4CC4)c23)CCN1.

What is the InChIKey of 4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine?

The InChIKey is FHMZJVIVELPMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8/c27-11-18-14-38(8-7-32-18)25-23-19(15-1-2-15)12-31-13-20(23)35-24(37-25)16-3-5-33-21(9-16)36-22-10-17(4-6-34-22)26(28,29)30/h3-6,9-10,12-13,15,18,32H,1-2,7-8,11,14H2,(H,33,34,36).

What are the key properties of 4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine?

4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine has a molecular weight of 524.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 90098847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).