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

C18H19ClFN7O — CID 165112363

IUPAC2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)n1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1
InChIInChI=1S/C18H19ClFN7O/c1-18(2,3)27-9-10(7-23-27)24-17-22-8-11(15(21)28)16(26-17)25-14-12(19)5-4-6-13(14)20/h4-9H,1-3H3,(H2,21,28)(H2,22,24,25,26)
InChIKeyHYYCBPBNJZAKPC-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.81
Rot. Bonds5

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

2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide (PubChem CID 165112363) has the molecular formula C18H19ClFN7O and a molecular weight of 403.85 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide
PubChem CID165112363
Molecular FormulaC18H19ClFN7O
Molecular Weight403.85 g/mol
Exact Mass403.13
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)n1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1
InChIInChI=1S/C18H19ClFN7O/c1-18(2,3)27-9-10(7-23-27)24-17-22-8-11(15(21)28)16(26-17)25-14-12(19)5-4-6-13(14)20/h4-9H,1-3H3,(H2,21,28)(H2,22,24,25,26)
InChIKeyHYYCBPBNJZAKPC-UHFFFAOYSA-N
XLogP3.81
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-chloro-6-methylanilino)-2-[(1-propylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 165112360
4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 138495224
4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 165112275
4-(2-fluoro-6-methylanilino)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 164607710
4-[(2,6-difluorophenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 154628210
4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126911
2-[(2,5-dichloropyrimidin-4-yl)amino]-3-fluorobenzamide
CID 86633987
2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 165112300
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
N-(1-tert-butylpyrazol-4-yl)-4-chloropyrimidin-2-amine
CID 152506703
2-[(1-ethylpyrazol-4-yl)amino]-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidine-5-carboxamide
CID 165112309
4-[(4-hydroxyphenyl)methylamino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 154628243

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide (CID 165112363) is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide is CC(C)(C)n1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1.
What is the InChIKey of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide?
The InChIKey is HYYCBPBNJZAKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7O/c1-18(2,3)27-9-10(7-23-27)24-17-22-8-11(15(21)28)16(26-17)25-14-12(19)5-4-6-13(14)20/h4-9H,1-3H3,(H2,21,28)(H2,22,24,25,26).
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide?
2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide has a molecular weight of 403.85 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 165112363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).