N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide

C33H34F3N7O — CID 175488450

IUPACN-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
SMILESCC=CN1CCCC1c1ccc(NCc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(=O)NC)n3)cc2)cc1
InChIInChI=1S/C33H34F3N7O/c1-3-18-43-19-6-9-29(43)23-12-16-24(17-13-23)38-20-22-10-14-25(15-11-22)40-32-39-21-27(33(34,35)36)30(42-32)41-28-8-5-4-7-26(28)31(44)37-2/h3-5,7-8,10-18,21,29,38H,6,9,19-20H2,1-2H3,(H,37,44)(H2,39,40,41,42)
InChIKeyUHKUXAACLAOSKL-UHFFFAOYSA-N
MW601.68 g/mol
LogP7.62
Rot. Bonds10

About N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide

N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 175488450) has the molecular formula C33H34F3N7O and a molecular weight of 601.68 g/mol. Its IUPAC name is N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
PubChem CID175488450
Molecular FormulaC33H34F3N7O
Molecular Weight601.68 g/mol
Exact Mass601.28
IUPAC NameN-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
SMILESCC=CN1CCCC1c1ccc(NCc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(=O)NC)n3)cc2)cc1
InChIInChI=1S/C33H34F3N7O/c1-3-18-43-19-6-9-29(43)23-12-16-24(17-13-23)38-20-22-10-14-25(15-11-22)40-32-39-21-27(33(34,35)36)30(42-32)41-28-8-5-4-7-26(28)31(44)37-2/h3-5,7-8,10-18,21,29,38H,6,9,19-20H2,1-2H3,(H,37,44)(H2,39,40,41,42)
InChIKeyUHKUXAACLAOSKL-UHFFFAOYSA-N
XLogP7.62
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[4-[[[3,4-dioxo-2-[2-(prop-2-enoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162643259
2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 177474003
2-[[2-[4-[bis(2-methoxyethoxy)phosphorylmethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292955
N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
CID 172624760
2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830346
[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480577
[hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480041
N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
CID 172624731
2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292991
N-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 168931668
2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 172677379
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide (CID 175488450) is N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide is CC=CN1CCCC1c1ccc(NCc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(=O)NC)n3)cc2)cc1.
What is the InChIKey of N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is UHKUXAACLAOSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O/c1-3-18-43-19-6-9-29(43)23-12-16-24(17-13-23)38-20-22-10-14-25(15-11-22)40-32-39-21-27(33(34,35)36)30(42-32)41-28-8-5-4-7-26(28)31(44)37-2/h3-5,7-8,10-18,21,29,38H,6,9,19-20H2,1-2H3,(H,37,44)(H2,39,40,41,42).
What are the key properties of N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 601.68 g/mol, XLogP of 7.62, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 175488450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).