N-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C31H30FN7O3 — CID 139434413

IUPACN-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCO[C@@H](CN(C)C)C2)n1
InChIInChI=1S/C31H30FN7O3/c1-38(2)18-22-19-39(13-14-42-22)27-15-20(23-17-34-11-9-21(23)16-33)7-8-25(27)37-31(40)26-10-12-35-30(36-26)29-24(32)5-4-6-28(29)41-3/h4-12,15,17,22H,13-14,18-19H2,1-3H3,(H,37,40)/t22-/m0/s1
InChIKeyQXYFMKJAPDFZAL-QFIPXVFZSA-N
MW567.63 g/mol
LogP4.24
Rot. Bonds8

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

N-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139434413) has the molecular formula C31H30FN7O3 and a molecular weight of 567.63 g/mol. Its IUPAC name is N-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139434413
Molecular FormulaC31H30FN7O3
Molecular Weight567.63 g/mol
Exact Mass567.24
IUPAC NameN-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCO[C@@H](CN(C)C)C2)n1
InChIInChI=1S/C31H30FN7O3/c1-38(2)18-22-19-39(13-14-42-22)27-15-20(23-17-34-11-9-21(23)16-33)7-8-25(27)37-31(40)26-10-12-35-30(36-26)29-24(32)5-4-6-28(29)41-3/h4-12,15,17,22H,13-14,18-19H2,1-3H3,(H,37,40)/t22-/m0/s1
InChIKeyQXYFMKJAPDFZAL-QFIPXVFZSA-N
XLogP4.24
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139434413) is N-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCO[C@@H](CN(C)C)C2)n1.
What is the InChIKey of N-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is QXYFMKJAPDFZAL-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H30FN7O3/c1-38(2)18-22-19-39(13-14-42-22)27-15-20(23-17-34-11-9-21(23)16-33)7-8-25(27)37-31(40)26-10-12-35-30(36-26)29-24(32)5-4-6-28(29)41-3/h4-12,15,17,22H,13-14,18-19H2,1-3H3,(H,37,40)/t22-/m0/s1.
What are the key properties of N-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 567.63 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-3-pyridinyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139434413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).