4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C15H13ClFN7O — CID 165112368

IUPAC4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1
InChIInChI=1S/C15H13ClFN7O/c1-24-7-8(5-20-24)21-15-19-6-9(13(18)25)14(23-15)22-12-10(16)3-2-4-11(12)17/h2-7H,1H3,(H2,18,25)(H2,19,21,22,23)
InChIKeyKSSGVVODOQPERU-UHFFFAOYSA-N
MW361.77 g/mol
LogP2.59
Rot. Bonds5

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

4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 165112368) has the molecular formula C15H13ClFN7O and a molecular weight of 361.77 g/mol. Its IUPAC name is 4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID165112368
Molecular FormulaC15H13ClFN7O
Molecular Weight361.77 g/mol
Exact Mass361.09
IUPAC Name4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1
InChIInChI=1S/C15H13ClFN7O/c1-24-7-8(5-20-24)21-15-19-6-9(13(18)25)14(23-15)22-12-10(16)3-2-4-11(12)17/h2-7H,1H3,(H2,18,25)(H2,19,21,22,23)
InChIKeyKSSGVVODOQPERU-UHFFFAOYSA-N
XLogP2.59
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.77
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 165112368) is 4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is Cn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1.
What is the InChIKey of 4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is KSSGVVODOQPERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN7O/c1-24-7-8(5-20-24)21-15-19-6-9(13(18)25)14(23-15)22-12-10(16)3-2-4-11(12)17/h2-7H,1H3,(H2,18,25)(H2,19,21,22,23).
What are the key properties of 4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 361.77 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluoroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).