N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide

C24H33ClN6O — CID 56659710

IUPACN-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(C)=O)n3)cc2CC1
InChIInChI=1S/C24H33ClN6O/c1-3-31-12-10-17-8-9-19(14-18(17)11-13-31)28-24-26-15-20(25)23(30-24)29-22-7-5-4-6-21(22)27-16(2)32/h8-9,14-15,21-22H,3-7,10-13H2,1-2H3,(H,27,32)(H2,26,28,29,30)/t21-,22-/m1/s1
InChIKeyPCAABRMAORWYHN-FGZHOGPDSA-N
MW457.02 g/mol
LogP4.15
Rot. Bonds6

About N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide

N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 56659710) has the molecular formula C24H33ClN6O and a molecular weight of 457.02 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide
PubChem CID56659710
Molecular FormulaC24H33ClN6O
Molecular Weight457.02 g/mol
Exact Mass456.24
IUPAC NameN-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(C)=O)n3)cc2CC1
InChIInChI=1S/C24H33ClN6O/c1-3-31-12-10-17-8-9-19(14-18(17)11-13-31)28-24-26-15-20(25)23(30-24)29-22-7-5-4-6-21(22)27-16(2)32/h8-9,14-15,21-22H,3-7,10-13H2,1-2H3,(H,27,32)(H2,26,28,29,30)/t21-,22-/m1/s1
InChIKeyPCAABRMAORWYHN-FGZHOGPDSA-N
XLogP4.15
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide with MolForge

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Related Compounds

N-(3-((5-Cyclopropyl-2-((2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino)pyrimidin-4-yl)amino)propyl)cyclobutanecarboxamide
CID 59225335
N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475667
6-(3-Ethyl-4-methyl-phenylamino)-3-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-1H-pyrimidine-2,4-dione
CID 11134376
1-{6-[4-((1R,2R)-2-Dimethylamino-cyclopentylamino)-5-trifluoromethyl-pyrimidin-2-ylamino]-1,2,3,4-tetrahydro-1,4-epiazano-naphthalen-9-yl}-ethanone
CID 44563103
N-{(1R,2R)-2-[5-Chloro-2-(3-ethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylamino)-pyrimidin-4-ylamino]-cyclohexyl}-2,2,2-trifluoro-acetamide
CID 56663171
N-((1R,2R)-2-{5-Chloro-2-[3-(2-methoxy-ethyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylamino]-pyrimidin-4-ylamino}-cyclohexyl)-2,2,2-trifluoro-acetamide
CID 56663172
4-N-[(1R,2R)-2-aminocyclohexyl]-5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
CID 56663173
CID 56666620
CID 56666620
N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide
CID 56666621
cis-N-(4-{5-Chloro-2-[3-(2-methoxy-ethyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylamino]-pyrimidin-4-ylamino}-cyclohexyl)-methanesulfonamide
CID 56670029
N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 56676867
N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonamide
CID 56676868

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide (CID 56659710) is N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide is CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(C)=O)n3)cc2CC1.
What is the InChIKey of N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The InChIKey is PCAABRMAORWYHN-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H33ClN6O/c1-3-31-12-10-17-8-9-19(14-18(17)11-13-31)28-24-26-15-20(25)23(30-24)29-22-7-5-4-6-21(22)27-16(2)32/h8-9,14-15,21-22H,3-7,10-13H2,1-2H3,(H,27,32)(H2,26,28,29,30)/t21-,22-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 457.02 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 56659710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).