N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

C18H16BrFN6O — CID 170777285

IUPACN-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Nc2nc(Cc3cnn(C)c3)ncc2Br)c1
InChIInChI=1S/C18H16BrFN6O/c1-3-17(27)23-12-4-5-14(20)15(7-12)24-18-13(19)9-21-16(25-18)6-11-8-22-26(2)10-11/h3-5,7-10H,1,6H2,2H3,(H,23,27)(H,21,24,25)
InChIKeyPSLHZJWFYMRGAU-UHFFFAOYSA-N
MW431.27 g/mol
LogP3.57
Rot. Bonds6

About N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 170777285) has the molecular formula C18H16BrFN6O and a molecular weight of 431.27 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
PubChem CID170777285
Molecular FormulaC18H16BrFN6O
Molecular Weight431.27 g/mol
Exact Mass430.06
IUPAC NameN-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Nc2nc(Cc3cnn(C)c3)ncc2Br)c1
InChIInChI=1S/C18H16BrFN6O/c1-3-17(27)23-12-4-5-14(20)15(7-12)24-18-13(19)9-21-16(25-18)6-11-8-22-26(2)10-11/h3-5,7-10H,1,6H2,2H3,(H,23,27)(H,21,24,25)
InChIKeyPSLHZJWFYMRGAU-UHFFFAOYSA-N
XLogP3.57
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-(3-bromo-4-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281428
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
N-[3-[[5-(4-chloro-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281298
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-imidazo[1,2-a]pyridin-7-yl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280966
N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281419
5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide
CID 166405393
N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281540
N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[(3-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281532
(E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 163281450
N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281256

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (CID 170777285) is N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Cc3cnn(C)c3)ncc2Br)c1.
What is the InChIKey of N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The InChIKey is PSLHZJWFYMRGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN6O/c1-3-17(27)23-12-4-5-14(20)15(7-12)24-18-13(19)9-21-16(25-18)6-11-8-22-26(2)10-11/h3-5,7-10H,1,6H2,2H3,(H,23,27)(H,21,24,25).
What are the key properties of N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 431.27 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 170777285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).