N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide

C21H15F2N7O — CID 127035030

IUPACN-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
SMILESO=C(Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1)c1cnccn1
InChIInChI=1S/C21H15F2N7O/c22-13-4-6-14(7-5-13)27-19-17(23)11-26-21(30-19)29-16-3-1-2-15(10-16)28-20(31)18-12-24-8-9-25-18/h1-12H,(H,28,31)(H2,26,27,29,30)
InChIKeyRMZHMBLHWYYUGT-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.28
Rot. Bonds6

About N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide

N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide (PubChem CID 127035030) has the molecular formula C21H15F2N7O and a molecular weight of 419.40 g/mol. Its IUPAC name is N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
PubChem CID127035030
Molecular FormulaC21H15F2N7O
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC NameN-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
SMILESO=C(Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1)c1cnccn1
InChIInChI=1S/C21H15F2N7O/c22-13-4-6-14(7-5-13)27-19-17(23)11-26-21(30-19)29-16-3-1-2-15(10-16)28-20(31)18-12-24-8-9-25-18/h1-12H,(H,28,31)(H2,26,27,29,30)
InChIKeyRMZHMBLHWYYUGT-UHFFFAOYSA-N
XLogP4.28
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 127034842
N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide
CID 127035032
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol
CID 90489150
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90358710
N-(3-bromophenyl)pyrazine-2-carboxamide
CID 139196935
N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 142899072
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301
N-(3-methylsulfanylphenyl)pyrazine-2-carboxamide
CID 695407
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide
CID 71450663

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide?
The IUPAC name of N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide (CID 127035030) is N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide is O=C(Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1)c1cnccn1.
What is the InChIKey of N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide?
The InChIKey is RMZHMBLHWYYUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N7O/c22-13-4-6-14(7-5-13)27-19-17(23)11-26-21(30-19)29-16-3-1-2-15(10-16)28-20(31)18-12-24-8-9-25-18/h1-12H,(H,28,31)(H2,26,27,29,30).
What are the key properties of N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide?
N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 127035030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).