N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C24H21FN6O2 — CID 139446123

IUPACN-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(C#N)ccc2N2CC3CC2CN3)n1
InChIInChI=1S/C24H21FN6O2/c1-33-21-4-2-3-17(25)22(21)23-27-8-7-18(29-23)24(32)30-19-9-14(11-26)5-6-20(19)31-13-15-10-16(31)12-28-15/h2-9,15-16,28H,10,12-13H2,1H3,(H,30,32)
InChIKeyGCSAIPWEYFAKIV-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.97
Rot. Bonds5

About N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139446123) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139446123
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC NameN-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(C#N)ccc2N2CC3CC2CN3)n1
InChIInChI=1S/C24H21FN6O2/c1-33-21-4-2-3-17(25)22(21)23-27-8-7-18(29-23)24(32)30-19-9-14(11-26)5-6-20(19)31-13-15-10-16(31)12-28-15/h2-9,15-16,28H,10,12-13H2,1H3,(H,30,32)
InChIKeyGCSAIPWEYFAKIV-UHFFFAOYSA-N
XLogP2.97
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-fluoro-2-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445980
2-(2-fluoro-6-methoxyphenyl)-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 139446103
N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-2-fluoro-3-(2-fluoro-6-methoxyphenyl)benzamide
CID 168988913
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 171344643
2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide
CID 168988790
N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 163404621
N-[2-[(2S,4S)-4-amino-2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139434414
N-[2-[(2S,4S)-4-amino-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445870
N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445951
[(1S,4S)-5-[4-fluoro-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-5-(hydroxymethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-1-yl] 2-methylheptanoate
CID 175091952
[1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid
CID 139413960
2-(2-fluoro-6-methoxyphenyl)-N-(7-fluoro-1-methyl-4-pyridin-3-ylindazol-5-yl)pyrimidine-4-carboxamide
CID 139413981

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139446123) is N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(C#N)ccc2N2CC3CC2CN3)n1.
What is the InChIKey of N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is GCSAIPWEYFAKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-33-21-4-2-3-17(25)22(21)23-27-8-7-18(29-23)24(32)30-19-9-14(11-26)5-6-20(19)31-13-15-10-16(31)12-28-15/h2-9,15-16,28H,10,12-13H2,1H3,(H,30,32).
What are the key properties of N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139446123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).