N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide

C33H34N8O2 — CID 170672962

IUPACN-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCCCC5)cccc4C3=O)cccc12
InChIInChI=1S/C33H34N8O2/c1-19-16-35-33(37-28-15-20(2)40(3)39-28)38-29(19)24-17-34-30-22(24)11-8-14-27(30)41-18-25-23(32(41)43)12-7-13-26(25)36-31(42)21-9-5-4-6-10-21/h7-8,11-17,21,34H,4-6,9-10,18H2,1-3H3,(H,36,42)(H,35,37,38,39)
InChIKeyZZFHVNZWYWBXCW-UHFFFAOYSA-N
MW574.69 g/mol
LogP6.40
Rot. Bonds6

About N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide

N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide (PubChem CID 170672962) has the molecular formula C33H34N8O2 and a molecular weight of 574.69 g/mol. Its IUPAC name is N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide
PubChem CID170672962
Molecular FormulaC33H34N8O2
Molecular Weight574.69 g/mol
Exact Mass574.28
IUPAC NameN-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCCCC5)cccc4C3=O)cccc12
InChIInChI=1S/C33H34N8O2/c1-19-16-35-33(37-28-15-20(2)40(3)39-28)38-29(19)24-17-34-30-22(24)11-8-14-27(30)41-18-25-23(32(41)43)12-7-13-26(25)36-31(42)21-9-5-4-6-10-21/h7-8,11-17,21,34H,4-6,9-10,18H2,1-3H3,(H,36,42)(H,35,37,38,39)
InChIKeyZZFHVNZWYWBXCW-UHFFFAOYSA-N
XLogP6.40
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide with MolForge

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Related Compounds

Cep-11981
CID 11751922
6-(6-(4-(2-(2-(Adamantan-1-yl)acetamido)ethyl)piperazin-1-yl)pyridin-3-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-1H-indazole-4-carboxamide
CID 139211327
Gsk 343
CID 71268957
Unc1999
CID 72551585
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599193
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(pyridin-3-yl)-1H-pyrazole-5-carboxamide
CID 23646206
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925936
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925937
N-[(1R)-1-{4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 16113710
N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}ethyl]piperidine-4-carboxamide
CID 23648249
N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 54596764
CID 71451818
CID 71451818

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide (CID 170672962) is N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCCCC5)cccc4C3=O)cccc12.
What is the InChIKey of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide?
The InChIKey is ZZFHVNZWYWBXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O2/c1-19-16-35-33(37-28-15-20(2)40(3)39-28)38-29(19)24-17-34-30-22(24)11-8-14-27(30)41-18-25-23(32(41)43)12-7-13-26(25)36-31(42)21-9-5-4-6-10-21/h7-8,11-17,21,34H,4-6,9-10,18H2,1-3H3,(H,36,42)(H,35,37,38,39).
What are the key properties of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide?
N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide has a molecular weight of 574.69 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]cyclohexanecarboxamide is sourced from PubChem (CID 170672962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).