[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone

C32H28N8O — CID 137381745

About [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone

[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone (PubChem CID 137381745) has the molecular formula C32H28N8O and a molecular weight of 540.63 g/mol. Its IUPAC name is [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 137381745
• Molecular Formula: C32H28N8O
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.24
• IUPAC Name: [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone
• SMILES: O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCCC(c2ccncc2)C1
• InChI: InChI=1S/C32H28N8O/c41-32(40-15-1-2-25(20-40)22-9-12-33-13-10-22)29-16-23-3-4-24(17-28(23)38-29)31-34-14-11-30(39-31)37-27-7-5-21(6-8-27)26-18-35-36-19-26/h3-14,16-19,25,38H,1-2,15,20H2,(H,35,36)(H,34,37,39)
• InChIKey: GQDJYDYXCPVKDZ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone (CID 137381745) is [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone is O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCCC(c2ccncc2)C1.

What is the InChIKey of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone?

The InChIKey is GQDJYDYXCPVKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O/c41-32(40-15-1-2-25(20-40)22-9-12-33-13-10-22)29-16-23-3-4-24(17-28(23)38-29)31-34-14-11-30(39-31)37-27-7-5-21(6-8-27)26-18-35-36-19-26/h3-14,16-19,25,38H,1-2,15,20H2,(H,35,36)(H,34,37,39).

What are the key properties of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone?

[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone has a molecular weight of 540.63 g/mol, XLogP of 6.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 137381745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).