2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide

C26H21ClFN7O2 — CID 177189001

About 2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide

2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide (PubChem CID 177189001) has the molecular formula C26H21ClFN7O2 and a molecular weight of 517.95 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide
• PubChem CID: 177189001
• Molecular Formula: C26H21ClFN7O2
• Molecular Weight: 517.95 g/mol
• Exact Mass: 517.14
• IUPAC Name: 2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide
• SMILES: Cn1cc(C2CN(c3cc(C(=O)Nc4ccc(C#N)cc4)nc(-c4ccc(Cl)cc4F)n3)CCO2)cn1
• InChI: InChI=1S/C26H21ClFN7O2/c1-34-14-17(13-30-34)23-15-35(8-9-37-23)24-11-22(26(36)31-19-5-2-16(12-29)3-6-19)32-25(33-24)20-7-4-18(27)10-21(20)28/h2-7,10-11,13-14,23H,8-9,15H2,1H3,(H,31,36)
• InChIKey: DWXZMMHIZCGOJR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.95
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide?

The IUPAC name of 2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide (CID 177189001) is 2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide is Cn1cc(C2CN(c3cc(C(=O)Nc4ccc(C#N)cc4)nc(-c4ccc(Cl)cc4F)n3)CCO2)cn1.

What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide?

The InChIKey is DWXZMMHIZCGOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN7O2/c1-34-14-17(13-30-34)23-15-35(8-9-37-23)24-11-22(26(36)31-19-5-2-16(12-29)3-6-19)32-25(33-24)20-7-4-18(27)10-21(20)28/h2-7,10-11,13-14,23H,8-9,15H2,1H3,(H,31,36).

What are the key properties of 2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide?

2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide has a molecular weight of 517.95 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-fluorophenyl)-N-(4-cyanophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 177189001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).