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

C35H38F3N7O3S — CID 168931668

IUPACN-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESC=CC(=O)N1CCCC(c2cccc(NCc3ccc(Nc4ncc(C(F)(F)F)c(Nc5ccccc5S(=O)(=O)NC(C)C)n4)cc3)c2)C1
InChIInChI=1S/C35H38F3N7O3S/c1-4-32(46)45-18-8-10-26(22-45)25-9-7-11-28(19-25)39-20-24-14-16-27(17-15-24)41-34-40-21-29(35(36,37)38)33(43-34)42-30-12-5-6-13-31(30)49(47,48)44-23(2)3/h4-7,9,11-17,19,21,23,26,39,44H,1,8,10,18,20,22H2,2-3H3,(H2,40,41,42,43)
InChIKeyNUBZJLAEWPBEDD-UHFFFAOYSA-N
MW693.80 g/mol
LogP7.17
Rot. Bonds12

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

N-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 168931668) has the molecular formula C35H38F3N7O3S and a molecular weight of 693.80 g/mol. Its IUPAC name is N-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID168931668
Molecular FormulaC35H38F3N7O3S
Molecular Weight693.80 g/mol
Exact Mass693.27
IUPAC NameN-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESC=CC(=O)N1CCCC(c2cccc(NCc3ccc(Nc4ncc(C(F)(F)F)c(Nc5ccccc5S(=O)(=O)NC(C)C)n4)cc3)c2)C1
InChIInChI=1S/C35H38F3N7O3S/c1-4-32(46)45-18-8-10-26(22-45)25-9-7-11-28(19-25)39-20-24-14-16-27(17-15-24)41-34-40-21-29(35(36,37)38)33(43-34)42-30-12-5-6-13-31(30)49(47,48)44-23(2)3/h4-7,9,11-17,19,21,23,26,39,44H,1,8,10,18,20,22H2,2-3H3,(H2,40,41,42,43)
InChIKeyNUBZJLAEWPBEDD-UHFFFAOYSA-N
XLogP7.17
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.80
LogP ≤ 57.17
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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Related Compounds

N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
CID 175488450
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684
N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 129132605
N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 169002215
N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide
CID 144683376
N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 90331251
3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 123647137
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
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539
2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 90339028
1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 144937279
trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 25004753

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 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) is N-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide is C=CC(=O)N1CCCC(c2cccc(NCc3ccc(Nc4ncc(C(F)(F)F)c(Nc5ccccc5S(=O)(=O)NC(C)C)n4)cc3)c2)C1.
What is the InChIKey of N-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is NUBZJLAEWPBEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O3S/c1-4-32(46)45-18-8-10-26(22-45)25-9-7-11-28(19-25)39-20-24-14-16-27(17-15-24)41-34-40-21-29(35(36,37)38)33(43-34)42-30-12-5-6-13-31(30)49(47,48)44-23(2)3/h4-7,9,11-17,19,21,23,26,39,44H,1,8,10,18,20,22H2,2-3H3,(H2,40,41,42,43).
What are the key properties of N-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
N-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 693.80 g/mol, XLogP of 7.17, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 168931668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).