2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide

C25H21N7O3 — CID 137017533

IUPAC2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide
SMILESCOc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cnc(C#N)nc4)c3)n2)ccc1O
InChIInChI=1S/C25H21N7O3/c1-15(30-24-14-27-13-20(32-24)17-6-7-21(33)22(9-17)35-2)16-4-3-5-19(8-16)31-25(34)18-11-28-23(10-26)29-12-18/h3-9,11-15,33H,1-2H3,(H,30,32)(H,31,34)/t15-/m0/s1
InChIKeyUKOVNOVFQVBKFP-HNNXBMFYSA-N
MW467.49 g/mol
LogP3.94
Rot. Bonds7

About 2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide

2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide (PubChem CID 137017533) has the molecular formula C25H21N7O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide
PubChem CID137017533
Molecular FormulaC25H21N7O3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Name2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide
SMILESCOc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cnc(C#N)nc4)c3)n2)ccc1O
InChIInChI=1S/C25H21N7O3/c1-15(30-24-14-27-13-20(32-24)17-6-7-21(33)22(9-17)35-2)16-4-3-5-19(8-16)31-25(34)18-11-28-23(10-26)29-12-18/h3-9,11-15,33H,1-2H3,(H,30,32)(H,31,34)/t15-/m0/s1
InChIKeyUKOVNOVFQVBKFP-HNNXBMFYSA-N
XLogP3.94
TPSA145.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide (CID 137017533) is 2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide is COc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cnc(C#N)nc4)c3)n2)ccc1O.
What is the InChIKey of 2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide?
The InChIKey is UKOVNOVFQVBKFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21N7O3/c1-15(30-24-14-27-13-20(32-24)17-6-7-21(33)22(9-17)35-2)16-4-3-5-19(8-16)31-25(34)18-11-28-23(10-26)29-12-18/h3-9,11-15,33H,1-2H3,(H,30,32)(H,31,34)/t15-/m0/s1.
What are the key properties of 2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide?
2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 137017533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).