N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C21H19F3N6O2 — CID 90330876

IUPACN-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(=O)[nH]cc2C)ncc1C(F)(F)F
InChIInChI=1S/C21H19F3N6O2/c1-4-17(31)27-16-7-11(2)5-6-14(16)28-19-13(21(22,23)24)10-26-20(30-19)29-15-8-18(32)25-9-12(15)3/h4-10H,1H2,2-3H3,(H,27,31)(H3,25,26,28,29,30,32)
InChIKeyTUXCLSWBADMGNH-UHFFFAOYSA-N
MW444.42 g/mol
LogP4.41
Rot. Bonds6

About N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90330876) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID90330876
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC NameN-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(=O)[nH]cc2C)ncc1C(F)(F)F
InChIInChI=1S/C21H19F3N6O2/c1-4-17(31)27-16-7-11(2)5-6-14(16)28-19-13(21(22,23)24)10-26-20(30-19)29-15-8-18(32)25-9-12(15)3/h4-10H,1H2,2-3H3,(H,27,31)(H3,25,26,28,29,30,32)
InChIKeyTUXCLSWBADMGNH-UHFFFAOYSA-N
XLogP4.41
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ff-10101
CID 90052320
Prt-060318
CID 11493841
C-1368
CID 9549303
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
Imanixil
CID 216289
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225
2-(phenylamino)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330226
8-sec-Butyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330227
8-butyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330228
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 43
CID 5330229

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90330876) is N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(=O)[nH]cc2C)ncc1C(F)(F)F.
What is the InChIKey of N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is TUXCLSWBADMGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-4-17(31)27-16-7-11(2)5-6-14(16)28-19-13(21(22,23)24)10-26-20(30-19)29-15-8-18(32)25-9-12(15)3/h4-10H,1H2,2-3H3,(H,27,31)(H3,25,26,28,29,30,32).
What are the key properties of N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 444.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90330876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).