N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide

C23H26N6O — CID 69177982

IUPACN-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide
SMILESNc1cccc(-c2cc(Nc3ccc(C(=O)N[C@H]4CCCC[C@@H]4N)cc3)ncn2)c1
InChIInChI=1S/C23H26N6O/c24-17-5-3-4-16(12-17)21-13-22(27-14-26-21)28-18-10-8-15(9-11-18)23(30)29-20-7-2-1-6-19(20)25/h3-5,8-14,19-20H,1-2,6-7,24-25H2,(H,29,30)(H,26,27,28)/t19-,20-/m0/s1
InChIKeyZNTGOXCFPMKVNI-PMACEKPBSA-N
MW402.50 g/mol
LogP3.47
Rot. Bonds5

About N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide

N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 69177982) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID69177982
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC NameN-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide
SMILESNc1cccc(-c2cc(Nc3ccc(C(=O)N[C@H]4CCCC[C@@H]4N)cc3)ncn2)c1
InChIInChI=1S/C23H26N6O/c24-17-5-3-4-16(12-17)21-13-22(27-14-26-21)28-18-10-8-15(9-11-18)23(30)29-20-7-2-1-6-19(20)25/h3-5,8-14,19-20H,1-2,6-7,24-25H2,(H,29,30)(H,26,27,28)/t19-,20-/m0/s1
InChIKeyZNTGOXCFPMKVNI-PMACEKPBSA-N
XLogP3.47
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide
CID 91592527
N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide
CID 68912626
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-cyclohexyl-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 46327407
N-[(1S,2R)-2-aminocyclohexyl]benzamide
CID 15151854
N-[(1S,2S)-2-aminocyclohexyl]benzamide
CID 15151853
N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 11407795
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 50783456
N-(2-aminocyclohexyl)quinoxaline-6-carboxamide
CID 62875728
N-cyclopentyl-4-[[6-(3-methylphenyl)pyridazin-3-yl]amino]benzamide
CID 50776980

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide (CID 69177982) is N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide is Nc1cccc(-c2cc(Nc3ccc(C(=O)N[C@H]4CCCC[C@@H]4N)cc3)ncn2)c1.
What is the InChIKey of N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is ZNTGOXCFPMKVNI-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26N6O/c24-17-5-3-4-16(12-17)21-13-22(27-14-26-21)28-18-10-8-15(9-11-18)23(30)29-20-7-2-1-6-19(20)25/h3-5,8-14,19-20H,1-2,6-7,24-25H2,(H,29,30)(H,26,27,28)/t19-,20-/m0/s1.
What are the key properties of N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide?
N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 402.50 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 69177982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).