(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide

C32H29ClF4N6O3 — CID 118736541

IUPAC(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)C(F)(F)F)c2)n1
InChIInChI=1S/C32H29ClF4N6O3/c1-42-12-14-43(15-13-42)23-10-11-27(28(18-23)45-2)40-31-38-19-26(33)30(41-31)46-24-5-3-4-22(17-24)39-29(44)25(32(35,36)37)16-20-6-8-21(34)9-7-20/h3-11,16-19H,12-15H2,1-2H3,(H,39,44)(H,38,40,41)/b25-16-
InChIKeyHFKPIESUMGRTII-XYGWBWBKSA-N
MW657.07 g/mol
LogP7.15
Rot. Bonds9

About (Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide

(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide (PubChem CID 118736541) has the molecular formula C32H29ClF4N6O3 and a molecular weight of 657.07 g/mol. Its IUPAC name is (Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide
PubChem CID118736541
Molecular FormulaC32H29ClF4N6O3
Molecular Weight657.07 g/mol
Exact Mass656.19
IUPAC Name(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)C(F)(F)F)c2)n1
InChIInChI=1S/C32H29ClF4N6O3/c1-42-12-14-43(15-13-42)23-10-11-27(28(18-23)45-2)40-31-38-19-26(33)30(41-31)46-24-5-3-4-22(17-24)39-29(44)25(32(35,36)37)16-20-6-8-21(34)9-7-20/h3-11,16-19H,12-15H2,1-2H3,(H,39,44)(H,38,40,41)/b25-16-
InChIKeyHFKPIESUMGRTII-XYGWBWBKSA-N
XLogP7.15
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.07
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide with MolForge

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Related Compounds

N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide
CID 90655433
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-fluoroprop-2-enamide
CID 162656842
N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
CID 164617443
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
CID 134308914
N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
CID 164615213
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319302
butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
CID 175743473
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67978313
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 67978335
tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 67128642
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 86729636

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide?
The IUPAC name of (Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide (CID 118736541) is (Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)C(F)(F)F)c2)n1.
What is the InChIKey of (Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide?
The InChIKey is HFKPIESUMGRTII-XYGWBWBKSA-N. The full InChI is InChI=1S/C32H29ClF4N6O3/c1-42-12-14-43(15-13-42)23-10-11-27(28(18-23)45-2)40-31-38-19-26(33)30(41-31)46-24-5-3-4-22(17-24)39-29(44)25(32(35,36)37)16-20-6-8-21(34)9-7-20/h3-11,16-19H,12-15H2,1-2H3,(H,39,44)(H,38,40,41)/b25-16-.
What are the key properties of (Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide?
(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide has a molecular weight of 657.07 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide is sourced from PubChem (CID 118736541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).