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

C30H28FN7O2 — CID 139446292

IUPACN-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CC[C@H](N)C[C@@H]2C)n1
InChIInChI=1S/C30H28FN7O2/c1-18-14-21(33)10-13-38(18)26-15-19(22-17-34-11-8-20(22)16-32)6-7-24(26)37-30(39)25-9-12-35-29(36-25)28-23(31)4-3-5-27(28)40-2/h3-9,11-12,15,17-18,21H,10,13-14,33H2,1-2H3,(H,37,39)/t18-,21-/m0/s1
InChIKeyZXFVDANYDFDDRY-RXVVDRJESA-N
MW537.60 g/mol
LogP4.79
Rot. Bonds6

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

N-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139446292) has the molecular formula C30H28FN7O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139446292
Molecular FormulaC30H28FN7O2
Molecular Weight537.60 g/mol
Exact Mass537.23
IUPAC NameN-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CC[C@H](N)C[C@@H]2C)n1
InChIInChI=1S/C30H28FN7O2/c1-18-14-21(33)10-13-38(18)26-15-19(22-17-34-11-8-20(22)16-32)6-7-24(26)37-30(39)25-9-12-35-29(36-25)28-23(31)4-3-5-27(28)40-2/h3-9,11-12,15,17-18,21H,10,13-14,33H2,1-2H3,(H,37,39)/t18-,21-/m0/s1
InChIKeyZXFVDANYDFDDRY-RXVVDRJESA-N
XLogP4.79
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139446292) is N-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-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)cc2N2CC[C@H](N)C[C@@H]2C)n1.
What is the InChIKey of N-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is ZXFVDANYDFDDRY-RXVVDRJESA-N. The full InChI is InChI=1S/C30H28FN7O2/c1-18-14-21(33)10-13-38(18)26-15-19(22-17-34-11-8-20(22)16-32)6-7-24(26)37-30(39)25-9-12-35-29(36-25)28-23(31)4-3-5-27(28)40-2/h3-9,11-12,15,17-18,21H,10,13-14,33H2,1-2H3,(H,37,39)/t18-,21-/m0/s1.
What are the key properties of N-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139446292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).