8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C30H27Cl2F7N8O4 — CID 118224880

About 8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118224880) has the molecular formula C30H27Cl2F7N8O4 and a molecular weight of 767.49 g/mol. Its IUPAC name is 8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118224880
• Molecular Formula: C30H27Cl2F7N8O4
• Molecular Weight: 767.49 g/mol
• Exact Mass: 766.14
• IUPAC Name: 8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(c1nc(-c2ccnc(Nc3ncc(Cl)cc3F)c2)nc2c(Cl)ncc(C3CC3)c12)C1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H25Cl2FN8.2C2HF3O2/c1-37(17-5-7-30-8-6-17)26-21-18(14-2-3-14)13-32-23(28)22(21)35-24(36-26)15-4-9-31-20(10-15)34-25-19(29)11-16(27)12-33-25;2*3-2(4,5)1(6)7/h4,9-14,17,30H,2-3,5-8H2,1H3,(H,31,33,34);2*(H,6,7)
• InChIKey: QBKCFOHASBSAPG-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 166.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.49
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 118224880) is 8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is CN(c1nc(-c2ccnc(Nc3ncc(Cl)cc3F)c2)nc2c(Cl)ncc(C3CC3)c12)C1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QBKCFOHASBSAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN8.2C2HF3O2/c1-37(17-5-7-30-8-6-17)26-21-18(14-2-3-14)13-32-23(28)22(21)35-24(36-26)15-4-9-31-20(10-15)34-25-19(29)11-16(27)12-33-25;2*3-2(4,5)1(6)7/h4,9-14,17,30H,2-3,5-8H2,1H3,(H,31,33,34);2*(H,6,7).

What are the key properties of 8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 767.49 g/mol, XLogP of 7.00, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118224880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).