N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide

C24H22ClF3N6O2 — CID 86729626

IUPACN-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N(CC)C(C)=O)cc2C(F)(F)F)ncc1Cl
InChIInChI=1S/C24H22ClF3N6O2/c1-4-21(36)30-19-8-6-7-9-20(19)31-22-17(25)13-29-23(33-22)32-18-11-10-15(34(5-2)14(3)35)12-16(18)24(26,27)28/h4,6-13H,1,5H2,2-3H3,(H,30,36)(H2,29,31,32,33)
InChIKeyZBIGAHMNMJKMEC-UHFFFAOYSA-N
MW518.93 g/mol
LogP6.13
Rot. Bonds8

About N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 86729626) has the molecular formula C24H22ClF3N6O2 and a molecular weight of 518.93 g/mol. Its IUPAC name is N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID86729626
Molecular FormulaC24H22ClF3N6O2
Molecular Weight518.93 g/mol
Exact Mass518.14
IUPAC NameN-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N(CC)C(C)=O)cc2C(F)(F)F)ncc1Cl
InChIInChI=1S/C24H22ClF3N6O2/c1-4-21(36)30-19-8-6-7-9-20(19)31-22-17(25)13-29-23(33-22)32-18-11-10-15(34(5-2)14(3)35)12-16(18)24(26,27)28/h4,6-13H,1,5H2,2-3H3,(H,30,36)(H2,29,31,32,33)
InChIKeyZBIGAHMNMJKMEC-UHFFFAOYSA-N
XLogP6.13
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.93
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 86729626) is N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N(CC)C(C)=O)cc2C(F)(F)F)ncc1Cl.
What is the InChIKey of N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is ZBIGAHMNMJKMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O2/c1-4-21(36)30-19-8-6-7-9-20(19)31-22-17(25)13-29-23(33-22)32-18-11-10-15(34(5-2)14(3)35)12-16(18)24(26,27)28/h4,6-13H,1,5H2,2-3H3,(H,30,36)(H2,29,31,32,33).
What are the key properties of N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 518.93 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 86729626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).