N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C27H28F3N7O4 — CID 57335533

IUPACN-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H28F3N7O4/c1-3-23(39)32-17-5-4-6-18(13-17)33-25-20(27(28,29)30)15-31-26(35-25)34-21-8-7-19(14-22(21)41-2)36-9-11-37(12-10-36)24(40)16-38/h3-8,13-15,38H,1,9-12,16H2,2H3,(H,32,39)(H2,31,33,34,35)
InChIKeyPCXGVIRJVAHFKJ-UHFFFAOYSA-N
MW571.56 g/mol
LogP3.76
Rot. Bonds9

About N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 57335533) has the molecular formula C27H28F3N7O4 and a molecular weight of 571.56 g/mol. Its IUPAC name is N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID57335533
Molecular FormulaC27H28F3N7O4
Molecular Weight571.56 g/mol
Exact Mass571.22
IUPAC NameN-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H28F3N7O4/c1-3-23(39)32-17-5-4-6-18(13-17)33-25-20(27(28,29)30)15-31-26(35-25)34-21-8-7-19(14-22(21)41-2)36-9-11-37(12-10-36)24(40)16-38/h3-8,13-15,38H,1,9-12,16H2,2H3,(H,32,39)(H2,31,33,34,35)
InChIKeyPCXGVIRJVAHFKJ-UHFFFAOYSA-N
XLogP3.76
TPSA131.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 57335533) is N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is PCXGVIRJVAHFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O4/c1-3-23(39)32-17-5-4-6-18(13-17)33-25-20(27(28,29)30)15-31-26(35-25)34-21-8-7-19(14-22(21)41-2)36-9-11-37(12-10-36)24(40)16-38/h3-8,13-15,38H,1,9-12,16H2,2H3,(H,32,39)(H2,31,33,34,35).
What are the key properties of N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 571.56 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 57335533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).