N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C30H24FN7O3 — CID 139445951

About N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139445951) has the molecular formula C30H24FN7O3 and a molecular weight of 549.57 g/mol. Its IUPAC name is N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• PubChem CID: 139445951
• Molecular Formula: C30H24FN7O3
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.19
• IUPAC Name: N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCO[C@H](CC#N)C2)n1
• InChI: InChI=1S/C30H24FN7O3/c1-40-27-4-2-3-23(31)28(27)29-35-12-9-25(36-29)30(39)37-24-6-5-19(22-17-34-11-8-20(22)16-33)15-26(24)38-13-14-41-21(18-38)7-10-32/h2-6,8-9,11-12,15,17,21H,7,13-14,18H2,1H3,(H,37,39)/t21-/m1/s1
• InChIKey: HGFPJAGQCIFATM-OAQYLSRUSA-N
• XLogP: 4.60
• TPSA: 137.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139445951) is N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCO[C@H](CC#N)C2)n1.

What is the InChIKey of N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The InChIKey is HGFPJAGQCIFATM-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H24FN7O3/c1-40-27-4-2-3-23(31)28(27)29-35-12-9-25(36-29)30(39)37-24-6-5-19(22-17-34-11-8-20(22)16-33)15-26(24)38-13-14-41-21(18-38)7-10-32/h2-6,8-9,11-12,15,17,21H,7,13-14,18H2,1H3,(H,37,39)/t21-/m1/s1.

What are the key properties of N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 549.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139445951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).