N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide

C35H38N8O2 — CID 69068599

About N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide (PubChem CID 69068599) has the molecular formula C35H38N8O2 and a molecular weight of 602.74 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide
• PubChem CID: 69068599
• Molecular Formula: C35H38N8O2
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.31
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C(C)C)CC3)cc2)nc1Oc1cccc(-c2ccn[nH]2)c1
• InChI: InChI=1S/C35H38N8O2/c1-23(2)42-17-19-43(20-18-42)28-13-11-27(12-14-28)38-35-36-22-30(33(44)39-32-24(3)7-5-8-25(32)4)34(40-35)45-29-10-6-9-26(21-29)31-15-16-37-41-31/h5-16,21-23H,17-20H2,1-4H3,(H,37,41)(H,39,44)(H,36,38,40)
• InChIKey: FBHMXBVNBCGPJM-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide (CID 69068599) is N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C(C)C)CC3)cc2)nc1Oc1cccc(-c2ccn[nH]2)c1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide?

The InChIKey is FBHMXBVNBCGPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O2/c1-23(2)42-17-19-43(20-18-42)28-13-11-27(12-14-28)38-35-36-22-30(33(44)39-32-24(3)7-5-8-25(32)4)34(40-35)45-29-10-6-9-26(21-29)31-15-16-37-41-31/h5-16,21-23H,17-20H2,1-4H3,(H,37,41)(H,39,44)(H,36,38,40).

What are the key properties of N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide?

N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 602.74 g/mol, XLogP of 6.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 69068599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).