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

C31H34F3N9 — CID 90099131

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

4-[5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine (PubChem CID 90099131) has the molecular formula C31H34F3N9 and a molecular weight of 589.67 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
• PubChem CID: 90099131
• Molecular Formula: C31H34F3N9
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.29
• IUPAC Name: 4-[5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
• SMILES: CN1CCN(c2cccc(Nc3cc(-c4nc(N5CCN[C@@H](C(F)(F)F)C5)c5c(C6CC6)cncc5n4)ccn3)c2)CC1
• InChI: InChI=1S/C31H34F3N9/c1-41-11-13-42(14-12-41)23-4-2-3-22(16-23)38-27-15-21(7-8-37-27)29-39-25-18-35-17-24(20-5-6-20)28(25)30(40-29)43-10-9-36-26(19-43)31(32,33)34/h2-4,7-8,15-18,20,26,36H,5-6,9-14,19H2,1H3,(H,37,38)/t26-/m1/s1
• InChIKey: FHDUZKXHHQAFJN-AREMUKBSSA-N
• XLogP: 4.80
• TPSA: 85.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine (CID 90099131) is 4-[5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine.

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

The canonical SMILES for 4-[5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine is CN1CCN(c2cccc(Nc3cc(-c4nc(N5CCN[C@@H](C(F)(F)F)C5)c5c(C6CC6)cncc5n4)ccn3)c2)CC1.

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

The InChIKey is FHDUZKXHHQAFJN-AREMUKBSSA-N. The full InChI is InChI=1S/C31H34F3N9/c1-41-11-13-42(14-12-41)23-4-2-3-22(16-23)38-27-15-21(7-8-37-27)29-39-25-18-35-17-24(20-5-6-20)28(25)30(40-29)43-10-9-36-26(19-43)31(32,33)34/h2-4,7-8,15-18,20,26,36H,5-6,9-14,19H2,1H3,(H,37,38)/t26-/m1/s1.

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

4-[5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine has a molecular weight of 589.67 g/mol, XLogP of 4.80, 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-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 90099131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).