4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C16H15BrFN7O — CID 165112369

IUPAC4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Br)n2)cn1
InChIInChI=1S/C16H15BrFN7O/c1-2-25-8-9(6-21-25)22-16-20-7-10(14(19)26)15(24-16)23-13-11(17)4-3-5-12(13)18/h3-8H,2H2,1H3,(H2,19,26)(H2,20,22,23,24)
InChIKeyCMHJFUSEPWUSRS-UHFFFAOYSA-N
MW420.25 g/mol
LogP3.18
Rot. Bonds6

About 4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 165112369) has the molecular formula C16H15BrFN7O and a molecular weight of 420.25 g/mol. Its IUPAC name is 4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID165112369
Molecular FormulaC16H15BrFN7O
Molecular Weight420.25 g/mol
Exact Mass419.05
IUPAC Name4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Br)n2)cn1
InChIInChI=1S/C16H15BrFN7O/c1-2-25-8-9(6-21-25)22-16-20-7-10(14(19)26)15(24-16)23-13-11(17)4-3-5-12(13)18/h3-8H,2H2,1H3,(H2,19,26)(H2,20,22,23,24)
InChIKeyCMHJFUSEPWUSRS-UHFFFAOYSA-N
XLogP3.18
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 165112369) is 4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Br)n2)cn1.
What is the InChIKey of 4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is CMHJFUSEPWUSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN7O/c1-2-25-8-9(6-21-25)22-16-20-7-10(14(19)26)15(24-16)23-13-11(17)4-3-5-12(13)18/h3-8H,2H2,1H3,(H2,19,26)(H2,20,22,23,24).
What are the key properties of 4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 420.25 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).