N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C27H30F3N7O2 — CID 118475704

IUPACN-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H30F3N7O2/c1-4-24(38)33-19-7-5-6-18(14-19)16-31-25-21(27(28,29)30)17-32-26(35-25)34-22-9-8-20(15-23(22)39-3)37-12-10-36(2)11-13-37/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,33,38)(H2,31,32,34,35)
InChIKeyGIUPAIJHRMXOJM-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.74
Rot. Bonds9

About N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475704) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475704
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC NameN-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H30F3N7O2/c1-4-24(38)33-19-7-5-6-18(14-19)16-31-25-21(27(28,29)30)17-32-26(35-25)34-22-9-8-20(15-23(22)39-3)37-12-10-36(2)11-13-37/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,33,38)(H2,31,32,34,35)
InChIKeyGIUPAIJHRMXOJM-UHFFFAOYSA-N
XLogP4.74
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475704) is N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is GIUPAIJHRMXOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-4-24(38)33-19-7-5-6-18(14-19)16-31-25-21(27(28,29)30)17-32-26(35-25)34-22-9-8-20(15-23(22)39-3)37-12-10-36(2)11-13-37/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,33,38)(H2,31,32,34,35).
What are the key properties of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 541.58 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).