8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

C26H24ClF3N8 — CID 90098875

About 8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 90098875) has the molecular formula C26H24ClF3N8 and a molecular weight of 540.98 g/mol. Its IUPAC name is 8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 90098875
• Molecular Formula: C26H24ClF3N8
• Molecular Weight: 540.98 g/mol
• Exact Mass: 540.18
• IUPAC Name: 8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CN(c1nc(-c2ccnc(Nc3nc(F)c(F)cc3F)c2)nc2c(Cl)ncc(C3CC3)c12)C1CCNCC1
• InChI: InChI=1S/C26H24ClF3N8/c1-38(15-5-7-31-8-6-15)26-20-16(13-2-3-13)12-33-22(27)21(20)35-24(37-26)14-4-9-32-19(10-14)34-25-18(29)11-17(28)23(30)36-25/h4,9-13,15,31H,2-3,5-8H2,1H3,(H,32,34,36)
• InChIKey: NUFLAQAYPTZVFR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 91.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.98
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (CID 90098875) is 8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is CN(c1nc(-c2ccnc(Nc3nc(F)c(F)cc3F)c2)nc2c(Cl)ncc(C3CC3)c12)C1CCNCC1.

What is the InChIKey of 8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is NUFLAQAYPTZVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N8/c1-38(15-5-7-31-8-6-15)26-20-16(13-2-3-13)12-33-22(27)21(20)35-24(37-26)14-4-9-32-19(10-14)34-25-18(29)11-17(28)23(30)36-25/h4,9-13,15,31H,2-3,5-8H2,1H3,(H,32,34,36).

What are the key properties of 8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 540.98 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90098875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).