6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide

C23H24ClN7O2 — CID 155517153

IUPAC6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)cn1
InChIInChI=1S/C23H24ClN7O2/c1-12-17(24)8-15(13(2)30-22-16(9-25)21(26)28-11-29-22)20(33-5)19(12)18-7-6-14(10-27-18)23(32)31(3)4/h6-8,10-11,13H,1-5H3,(H3,26,28,29,30)/t13-/m0/s1
InChIKeyCPJFFEIKJCVXKN-ZDUSSCGKSA-N
MW465.95 g/mol
LogP3.84
Rot. Bonds6

About 6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide

6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 155517153) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID155517153
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Name6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)cn1
InChIInChI=1S/C23H24ClN7O2/c1-12-17(24)8-15(13(2)30-22-16(9-25)21(26)28-11-29-22)20(33-5)19(12)18-7-6-14(10-27-18)23(32)31(3)4/h6-8,10-11,13H,1-5H3,(H3,26,28,29,30)/t13-/m0/s1
InChIKeyCPJFFEIKJCVXKN-ZDUSSCGKSA-N
XLogP3.84
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide (CID 155517153) is 6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide is COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)cn1.
What is the InChIKey of 6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is CPJFFEIKJCVXKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-12-17(24)8-15(13(2)30-22-16(9-25)21(26)28-11-29-22)20(33-5)19(12)18-7-6-14(10-27-18)23(32)31(3)4/h6-8,10-11,13H,1-5H3,(H3,26,28,29,30)/t13-/m0/s1.
What are the key properties of 6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide?
6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 465.95 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 155517153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).