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

C18H17BrFN7O — CID 71450663

IUPACN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)c1cnccn1
InChIInChI=1S/C18H17BrFN7O/c19-14-10-25-18(26-13-4-1-3-12(20)9-13)27-16(14)23-5-2-6-24-17(28)15-11-21-7-8-22-15/h1,3-4,7-11H,2,5-6H2,(H,24,28)(H2,23,25,26,27)
InChIKeyWYPHCSSATDPLMA-UHFFFAOYSA-N
MW446.28 g/mol
LogP3.14
Rot. Bonds8

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

N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide (PubChem CID 71450663) has the molecular formula C18H17BrFN7O and a molecular weight of 446.28 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide
PubChem CID71450663
Molecular FormulaC18H17BrFN7O
Molecular Weight446.28 g/mol
Exact Mass445.07
IUPAC NameN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)c1cnccn1
InChIInChI=1S/C18H17BrFN7O/c19-14-10-25-18(26-13-4-1-3-12(20)9-13)27-16(14)23-5-2-6-24-17(28)15-11-21-7-8-22-15/h1,3-4,7-11H,2,5-6H2,(H,24,28)(H2,23,25,26,27)
InChIKeyWYPHCSSATDPLMA-UHFFFAOYSA-N
XLogP3.14
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68621888
2-(3-fluoroanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300300
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid
CID 68623449
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68622167
1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea
CID 142900549
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307
N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
CID 127035030
N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 58491772
2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
CID 90052201
N-[10-(pyrazine-2-carbonylamino)decyl]pyrazine-2-carboxamide
CID 71517100
3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
CID 163209612
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide?
The IUPAC name of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide (CID 71450663) is N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide is O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)c1cnccn1.
What is the InChIKey of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide?
The InChIKey is WYPHCSSATDPLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN7O/c19-14-10-25-18(26-13-4-1-3-12(20)9-13)27-16(14)23-5-2-6-24-17(28)15-11-21-7-8-22-15/h1,3-4,7-11H,2,5-6H2,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide?
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide has a molecular weight of 446.28 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide is sourced from PubChem (CID 71450663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).