N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C20H17F3N6O2 — CID 90330990

IUPACN-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cncc(OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C20H17F3N6O2/c1-3-17(30)27-15-6-4-5-7-16(15)28-18-14(20(21,22)23)11-25-19(29-18)26-12-8-13(31-2)10-24-9-12/h3-11H,1H2,2H3,(H,27,30)(H2,25,26,28,29)
InChIKeyNJYIBHUSRYVWJH-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.51
Rot. Bonds7

About N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90330990) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID90330990
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC NameN-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cncc(OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C20H17F3N6O2/c1-3-17(30)27-15-6-4-5-7-16(15)28-18-14(20(21,22)23)11-25-19(29-18)26-12-8-13(31-2)10-24-9-12/h3-11H,1H2,2H3,(H,27,30)(H2,25,26,28,29)
InChIKeyNJYIBHUSRYVWJH-UHFFFAOYSA-N
XLogP4.51
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.51
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

Rociletinib
CID 57335384
N-(2-((2-((2-Methoxy-5-methylpyridin-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-5-methylphenyl)acrylamide
CID 90331177
N-(3-((2-((4-((1-(2-fluoroethyl)azetidin-3-yl)amino)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CID 56968072
6-cyclopropyl-N-[5-(difluoromethoxy)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 165415257
N-[3-fluoro-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 137642718
N2-(3,5-dimorpholinophenyl)-N4-(5-methoxypyridin-3-yl)-N4-methylpyrimidine-2,4-diamine
CID 42645478
5-methyl-N4-(2-morpholinoethyl)-N6-(4-(trifluoromethoxy)phenyl)pyrimidine-4,6-diamine
CID 44194781
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336240
4-(5-Methoxy-2-(6-methoxypyridin-3-ylamino)pyridin-3-YL)-6-methyl-1,3,5-triazin-2-amine
CID 59548371
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72713385
N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475704
US10266549, Example 230
CID 118905528

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90330990) is N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2cncc(OC)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is NJYIBHUSRYVWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-3-17(30)27-15-6-4-5-7-16(15)28-18-14(20(21,22)23)11-25-19(29-18)26-12-8-13(31-2)10-24-9-12/h3-11H,1H2,2H3,(H,27,30)(H2,25,26,28,29).
What are the key properties of N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 430.39 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90330990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).