N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

C21H20F3N7O2 — CID 146470479

IUPACN-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncn2)ncc1C(F)(F)CF
InChIInChI=1S/C21H20F3N7O2/c1-4-17(32)28-15-7-12(2)5-6-14(15)29-19-13(21(23,24)10-22)9-25-20(31-19)30-16-8-18(33-3)27-11-26-16/h4-9,11H,1,10H2,2-3H3,(H,28,32)(H2,25,26,27,29,30,31)
InChIKeyNUGCXWNNGORIPM-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.26
Rot. Bonds9

About N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (PubChem CID 146470479) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
PubChem CID146470479
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC NameN-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncn2)ncc1C(F)(F)CF
InChIInChI=1S/C21H20F3N7O2/c1-4-17(32)28-15-7-12(2)5-6-14(15)29-19-13(21(23,24)10-22)9-25-20(31-19)30-16-8-18(33-3)27-11-26-16/h4-9,11H,1,10H2,2-3H3,(H,28,32)(H2,25,26,27,29,30,31)
InChIKeyNUGCXWNNGORIPM-UHFFFAOYSA-N
XLogP4.26
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90333838
N-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331158
N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331330
N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90333548
N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide
CID 129132695
N-[5-methyl-2-[[2-[[(3S)-1-propanoylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 78319997
N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90341252
N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 90331344
N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331525
4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 90338980
N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 134342296
N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
CID 90331333

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (CID 146470479) is N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncn2)ncc1C(F)(F)CF.
What is the InChIKey of N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The InChIKey is NUGCXWNNGORIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-4-17(32)28-15-7-12(2)5-6-14(15)29-19-13(21(23,24)10-22)9-25-20(31-19)30-16-8-18(33-3)27-11-26-16/h4-9,11H,1,10H2,2-3H3,(H,28,32)(H2,25,26,27,29,30,31).
What are the key properties of N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide has a molecular weight of 459.43 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is sourced from PubChem (CID 146470479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).