N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide

C29H25F2N7O3 — CID 139445923

About N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide

N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139445923) has the molecular formula C29H25F2N7O3 and a molecular weight of 557.56 g/mol. Its IUPAC name is N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide
• PubChem CID: 139445923
• Molecular Formula: C29H25F2N7O3
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.20
• IUPAC Name: N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide
• SMILES: COc1c(F)ccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CC(N)CC2CO)n1
• InChI: InChI=1S/C29H25F2N7O3/c1-41-27-22(31)4-3-21(30)26(27)28-35-9-7-24(36-28)29(40)37-23-5-2-16(20-13-34-8-6-17(20)12-32)10-25(23)38-14-18(33)11-19(38)15-39/h2-10,13,18-19,39H,11,14-15,33H2,1H3,(H,37,40)
• InChIKey: YAOFYZWYGQFFGQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 150.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide (CID 139445923) is N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide is COc1c(F)ccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CC(N)CC2CO)n1.

What is the InChIKey of N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide?

The InChIKey is YAOFYZWYGQFFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O3/c1-41-27-22(31)4-3-21(30)26(27)28-35-9-7-24(36-28)29(40)37-23-5-2-16(20-13-34-8-6-17(20)12-32)10-25(23)38-14-18(33)11-19(38)15-39/h2-10,13,18-19,39H,11,14-15,33H2,1H3,(H,37,40).

What are the key properties of N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide?

N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 557.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139445923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).