N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C34H36F3N7O4S — CID 143608090

IUPACN-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCCCC(=O)N=S(N)(=O)c1ccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C34H36F3N7O4S/c1-3-5-29(46)44-49(38,48)27-14-12-26(13-15-27)42-32-39-19-28(30(43-32)40-21(2)20-45)22-8-10-25(11-9-22)41-31(47)33(16-17-33)23-6-4-7-24(18-23)34(35,36)37/h4,6-15,18-19,21,45H,3,5,16-17,20H2,1-2H3,(H,41,47)(H2,38,44,46,48)(H2,39,40,42,43)/t21-,49?/m1/s1
InChIKeyUFBYUHJMDMVSQO-ZZQWFYMTSA-N
MW695.77 g/mol
LogP6.40
Rot. Bonds12

About N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 143608090) has the molecular formula C34H36F3N7O4S and a molecular weight of 695.77 g/mol. Its IUPAC name is N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID143608090
Molecular FormulaC34H36F3N7O4S
Molecular Weight695.77 g/mol
Exact Mass695.25
IUPAC NameN-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCCCC(=O)N=S(N)(=O)c1ccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C34H36F3N7O4S/c1-3-5-29(46)44-49(38,48)27-14-12-26(13-15-27)42-32-39-19-28(30(43-32)40-21(2)20-45)22-8-10-25(11-9-22)41-31(47)33(16-17-33)23-6-4-7-24(18-23)34(35,36)37/h4,6-15,18-19,21,45H,3,5,16-17,20H2,1-2H3,(H,41,47)(H2,38,44,46,48)(H2,39,40,42,43)/t21-,49?/m1/s1
InChIKeyUFBYUHJMDMVSQO-ZZQWFYMTSA-N
XLogP6.40
TPSA171.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 56.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 143608056
CID 89293156
CID 89293156
ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 159756759
N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide
CID 59684683
ethyl N-[[4-[[5-(4-ethoxyphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 89352518
ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 158099820
ethyl N-[[3-[[5-(4-ethylphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985727
ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 59684694
ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985770
ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 24994328
(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
CID 89008655
(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 58985789

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 143608090) is N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CCCC(=O)N=S(N)(=O)c1ccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is UFBYUHJMDMVSQO-ZZQWFYMTSA-N. The full InChI is InChI=1S/C34H36F3N7O4S/c1-3-5-29(46)44-49(38,48)27-14-12-26(13-15-27)42-32-39-19-28(30(43-32)40-21(2)20-45)22-8-10-25(11-9-22)41-31(47)33(16-17-33)23-6-4-7-24(18-23)34(35,36)37/h4,6-15,18-19,21,45H,3,5,16-17,20H2,1-2H3,(H,41,47)(H2,38,44,46,48)(H2,39,40,42,43)/t21-,49?/m1/s1.
What are the key properties of N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 695.77 g/mol, XLogP of 6.40, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 143608090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).