2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

C35H36F3N7O3 — CID 168931653

IUPAC2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)N1CCCC(c2cccc(NCc3ccc(Nc4ncc(C(F)(F)F)c(Nc5ccccc5C(=O)NC)n4)c(OC)c3)c2)C1
InChIInChI=1S/C35H36F3N7O3/c1-4-31(46)45-16-8-10-24(21-45)23-9-7-11-25(18-23)40-19-22-14-15-29(30(17-22)48-3)43-34-41-20-27(35(36,37)38)32(44-34)42-28-13-6-5-12-26(28)33(47)39-2/h4-7,9,11-15,17-18,20,24,40H,1,8,10,16,19,21H2,2-3H3,(H,39,47)(H2,41,42,43,44)
InChIKeyITLACNNTWFCKLH-UHFFFAOYSA-N
MW659.71 g/mol
LogP6.85
Rot. Bonds11

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

2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 168931653) has the molecular formula C35H36F3N7O3 and a molecular weight of 659.71 g/mol. Its IUPAC name is 2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID168931653
Molecular FormulaC35H36F3N7O3
Molecular Weight659.71 g/mol
Exact Mass659.28
IUPAC Name2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)N1CCCC(c2cccc(NCc3ccc(Nc4ncc(C(F)(F)F)c(Nc5ccccc5C(=O)NC)n4)c(OC)c3)c2)C1
InChIInChI=1S/C35H36F3N7O3/c1-4-31(46)45-16-8-10-24(21-45)23-9-7-11-25(18-23)40-19-22-14-15-29(30(17-22)48-3)43-34-41-20-27(35(36,37)38)32(44-34)42-28-13-6-5-12-26(28)33(47)39-2/h4-7,9,11-15,17-18,20,24,40H,1,8,10,16,19,21H2,2-3H3,(H,39,47)(H2,41,42,43,44)
InChIKeyITLACNNTWFCKLH-UHFFFAOYSA-N
XLogP6.85
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.71
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 168931653) is 2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)N1CCCC(c2cccc(NCc3ccc(Nc4ncc(C(F)(F)F)c(Nc5ccccc5C(=O)NC)n4)c(OC)c3)c2)C1.
What is the InChIKey of 2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is ITLACNNTWFCKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O3/c1-4-31(46)45-16-8-10-24(21-45)23-9-7-11-25(18-23)40-19-22-14-15-29(30(17-22)48-3)43-34-41-20-27(35(36,37)38)32(44-34)42-28-13-6-5-12-26(28)33(47)39-2/h4-7,9,11-15,17-18,20,24,40H,1,8,10,16,19,21H2,2-3H3,(H,39,47)(H2,41,42,43,44).
What are the key properties of 2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 659.71 g/mol, XLogP of 6.85, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-methoxy-4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 168931653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).