N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide

C30H32N6O3S — CID 59684683

IUPACN-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)C4(c5ccccc5)CC4)cc3)c(NC(C)CO)n2)c1
InChIInChI=1S/C30H32N6O3S/c1-20(19-37)33-27-26(18-32-29(36-27)35-24-9-6-10-25(17-24)40(2,31)39)21-11-13-23(14-12-21)34-28(38)30(15-16-30)22-7-4-3-5-8-22/h3-14,17-18,20,31,37H,15-16,19H2,1-2H3,(H,34,38)(H2,32,33,35,36)
InChIKeyCLMSLGJBYKJKMC-UHFFFAOYSA-N
MW556.69 g/mol
LogP5.39
Rot. Bonds10

About N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide

N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 59684683) has the molecular formula C30H32N6O3S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide
PubChem CID59684683
Molecular FormulaC30H32N6O3S
Molecular Weight556.69 g/mol
Exact Mass556.23
IUPAC NameN-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)C4(c5ccccc5)CC4)cc3)c(NC(C)CO)n2)c1
InChIInChI=1S/C30H32N6O3S/c1-20(19-37)33-27-26(18-32-29(36-27)35-24-9-6-10-25(17-24)40(2,31)39)21-11-13-23(14-12-21)34-28(38)30(15-16-30)22-7-4-3-5-8-22/h3-14,17-18,20,31,37H,15-16,19H2,1-2H3,(H,34,38)(H2,32,33,35,36)
InChIKeyCLMSLGJBYKJKMC-UHFFFAOYSA-N
XLogP5.39
TPSA140.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-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
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
ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
CID 143608106
(2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol
CID 143608062
(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 58985789
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
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
2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
CID 24995585
CID 89293156
CID 89293156
(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
CID 89008655
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
[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol
CID 58985658

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide (CID 59684683) is N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)C4(c5ccccc5)CC4)cc3)c(NC(C)CO)n2)c1.
What is the InChIKey of N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is CLMSLGJBYKJKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3S/c1-20(19-37)33-27-26(18-32-29(36-27)35-24-9-6-10-25(17-24)40(2,31)39)21-11-13-23(14-12-21)34-28(38)30(15-16-30)22-7-4-3-5-8-22/h3-14,17-18,20,31,37H,15-16,19H2,1-2H3,(H,34,38)(H2,32,33,35,36).
What are the key properties of N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide?
N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 5.39, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 59684683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).