N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide

C24H28N6O3S — CID 91592527

IUPACN-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide
SMILESCS(=O)(=O)Nc1cccc(-c2cc(Nc3ccc(C(=O)N[C@@H]4CCCC[C@H]4N)cc3)ncn2)c1
InChIInChI=1S/C24H28N6O3S/c1-34(32,33)30-19-6-4-5-17(13-19)22-14-23(27-15-26-22)28-18-11-9-16(10-12-18)24(31)29-21-8-3-2-7-20(21)25/h4-6,9-15,20-21,30H,2-3,7-8,25H2,1H3,(H,29,31)(H,26,27,28)/t20-,21-/m1/s1
InChIKeyGHTGZDFCWDKTPM-NHCUHLMSSA-N
MW480.59 g/mol
LogP3.26
Rot. Bonds7

About N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide

N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide (PubChem CID 91592527) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide
PubChem CID91592527
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC NameN-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide
SMILESCS(=O)(=O)Nc1cccc(-c2cc(Nc3ccc(C(=O)N[C@@H]4CCCC[C@H]4N)cc3)ncn2)c1
InChIInChI=1S/C24H28N6O3S/c1-34(32,33)30-19-6-4-5-17(13-19)22-14-23(27-15-26-22)28-18-11-9-16(10-12-18)24(31)29-21-8-3-2-7-20(21)25/h4-6,9-15,20-21,30H,2-3,7-8,25H2,1H3,(H,29,31)(H,26,27,28)/t20-,21-/m1/s1
InChIKeyGHTGZDFCWDKTPM-NHCUHLMSSA-N
XLogP3.26
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide with MolForge

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Related Compounds

N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide
CID 69177982
N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide
CID 68912626
N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 68915423
N-cyclopentyl-4-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 50783833
4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 46327284
N-(2-aminocycloheptyl)-4-methylsulfonylbenzamide
CID 63258076
N-cyclohexyl-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 46327407
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
N-cyclopentyl-4-[[6-(3-methylphenyl)pyridazin-3-yl]amino]benzamide
CID 50776980
3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
CID 59982989
1-N-cyclopropyl-4-N-[3-(methanesulfonamido)phenyl]benzene-1,4-dicarboxamide
CID 166185447
N-(2-aminocyclohexyl)-4-methylbenzamide
CID 61037352

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide (CID 91592527) is N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide is CS(=O)(=O)Nc1cccc(-c2cc(Nc3ccc(C(=O)N[C@@H]4CCCC[C@H]4N)cc3)ncn2)c1.
What is the InChIKey of N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide?
The InChIKey is GHTGZDFCWDKTPM-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-34(32,33)30-19-6-4-5-17(13-19)22-14-23(27-15-26-22)28-18-11-9-16(10-12-18)24(31)29-21-8-3-2-7-20(21)25/h4-6,9-15,20-21,30H,2-3,7-8,25H2,1H3,(H,29,31)(H,26,27,28)/t20-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide?
N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide has a molecular weight of 480.59 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 91592527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).