5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C29H26FN7O3 — CID 163404622

About 5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 163404622) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is 5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• PubChem CID: 163404622
• Molecular Formula: C29H26FN7O3
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.21
• IUPAC Name: 5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• SMILES: COc1cccc(F)c1-c1ncc(-c2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)c(C(N)=O)n1
• InChI: InChI=1S/C29H26FN7O3/c1-40-25-4-2-3-23(30)26(25)29-35-13-22(27(36-29)28(33)39)20-6-5-16(21-12-34-8-7-17(21)11-31)9-24(20)37-14-18(32)10-19(37)15-38/h2-9,12-13,18-19,38H,10,14-15,32H2,1H3,(H2,33,39)/t18-,19-/m0/s1
• InChIKey: DXARTRIIUOEVMS-OALUTQOASA-N
• XLogP: 2.89
• TPSA: 164.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The IUPAC name of 5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 163404622) is 5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

What is the SMILES notation for 5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The canonical SMILES for 5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1ncc(-c2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)c(C(N)=O)n1.

What is the InChIKey of 5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The InChIKey is DXARTRIIUOEVMS-OALUTQOASA-N. The full InChI is InChI=1S/C29H26FN7O3/c1-40-25-4-2-3-23(30)26(25)29-35-13-22(27(36-29)28(33)39)20-6-5-16(21-12-34-8-7-17(21)11-31)9-24(20)37-14-18(32)10-19(37)15-38/h2-9,12-13,18-19,38H,10,14-15,32H2,1H3,(H2,33,39)/t18-,19-/m0/s1.

What are the key properties of 5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 539.57 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 163404622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).