N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide

C17H14ClF2N7O — CID 163281014

IUPACN-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C17H14ClF2N7O/c1-9(19)16(28)23-10-3-4-13(20)14(5-10)25-15-12(18)7-21-17(26-15)24-11-6-22-27(2)8-11/h3-8H,1H2,2H3,(H,23,28)(H2,21,24,25,26)
InChIKeyVXXRKGJZJQAULP-UHFFFAOYSA-N
MW405.80 g/mol
LogP3.91
Rot. Bonds6

About N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide

N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide (PubChem CID 163281014) has the molecular formula C17H14ClF2N7O and a molecular weight of 405.80 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide
PubChem CID163281014
Molecular FormulaC17H14ClF2N7O
Molecular Weight405.80 g/mol
Exact Mass405.09
IUPAC NameN-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C17H14ClF2N7O/c1-9(19)16(28)23-10-3-4-13(20)14(5-10)25-15-12(18)7-21-17(26-15)24-11-6-22-27(2)8-11/h3-8H,1H2,2H3,(H,23,28)(H2,21,24,25,26)
InChIKeyVXXRKGJZJQAULP-UHFFFAOYSA-N
XLogP3.91
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[3-[[5-(5-chloro-6-methoxy-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoroanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
CID 163281564
N-[3-[[5-(4-chloro-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281298
2-fluoro-N-[3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146424360
2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide
CID 163280911
N-[3-[[5-(3-bromo-4-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281428
2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide
CID 163280829
N-[4-fluoro-3-[[5-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281437
N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281291
N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280854
(E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 163280804
5-chloro-4-N-[1-(2,5-difluorophenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71240951
1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one
CID 157131795

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide (CID 163281014) is N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide?
The InChIKey is VXXRKGJZJQAULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N7O/c1-9(19)16(28)23-10-3-4-13(20)14(5-10)25-15-12(18)7-21-17(26-15)24-11-6-22-27(2)8-11/h3-8H,1H2,2H3,(H,23,28)(H2,21,24,25,26).
What are the key properties of N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide?
N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide has a molecular weight of 405.80 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 163281014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).