[1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C32H34F2N8O — CID 90098695

About [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 90098695) has the molecular formula C32H34F2N8O and a molecular weight of 584.68 g/mol. Its IUPAC name is [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 90098695
• Molecular Formula: C32H34F2N8O
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.28
• IUPAC Name: [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)C2CCN(c3nc(-c4ccnc(Nc5c(F)cccc5F)c4)nc4cncc(C5CC5)c34)CC2)CC1
• InChI: InChI=1S/C32H34F2N8O/c1-40-13-15-42(16-14-40)32(43)21-8-11-41(12-9-21)31-28-23(20-5-6-20)18-35-19-26(28)37-30(39-31)22-7-10-36-27(17-22)38-29-24(33)3-2-4-25(29)34/h2-4,7,10,17-21H,5-6,8-9,11-16H2,1H3,(H,36,38)
• InChIKey: BZQADZZJMNMEHZ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 90098695) is [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CCN(c3nc(-c4ccnc(Nc5c(F)cccc5F)c4)nc4cncc(C5CC5)c34)CC2)CC1.

What is the InChIKey of [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is BZQADZZJMNMEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N8O/c1-40-13-15-42(16-14-40)32(43)21-8-11-41(12-9-21)31-28-23(20-5-6-20)18-35-19-26(28)37-30(39-31)22-7-10-36-27(17-22)38-29-24(33)3-2-4-25(29)34/h2-4,7,10,17-21H,5-6,8-9,11-16H2,1H3,(H,36,38).

What are the key properties of [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?

[1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 584.68 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 90098695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).