ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine

C42H56N12O3 — CID 143687387

IUPACethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine
SMILESCC.CC(O)CCNC(=O)C1CCC(Nc2nccc(-n3ncc4ccccc43)n2)CC1.CC1CCC(Nc2nccc(-n3ncc4c(NO)cccc43)n2)CC1
InChIInChI=1S/C22H28N6O2.C18H22N6O.C2H6/c1-15(29)10-12-23-21(30)16-6-8-18(9-7-16)26-22-24-13-11-20(27-22)28-19-5-3-2-4-17(19)14-25-28;1-12-5-7-13(8-6-12)21-18-19-10-9-17(22-18)24-16-4-2-3-15(23-25)14(16)11-20-24;1-2/h2-5,11,13-16,18,29H,6-10,12H2,1H3,(H,23,30)(H,24,26,27);2-4,9-13,23,25H,5-8H2,1H3,(H,19,21,22);1-2H3
InChIKeyCDWZAFMJGHTSMP-UHFFFAOYSA-N
MW776.99 g/mol
LogP7.31
Rot. Bonds11

About ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine

ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine (PubChem CID 143687387) has the molecular formula C42H56N12O3 and a molecular weight of 776.99 g/mol. Its IUPAC name is ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine.

Molecular Properties

Compound Nameethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine
PubChem CID143687387
Molecular FormulaC42H56N12O3
Molecular Weight776.99 g/mol
Exact Mass776.46
IUPAC Nameethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine
SMILESCC.CC(O)CCNC(=O)C1CCC(Nc2nccc(-n3ncc4ccccc43)n2)CC1.CC1CCC(Nc2nccc(-n3ncc4c(NO)cccc43)n2)CC1
InChIInChI=1S/C22H28N6O2.C18H22N6O.C2H6/c1-15(29)10-12-23-21(30)16-6-8-18(9-7-16)26-22-24-13-11-20(27-22)28-19-5-3-2-4-17(19)14-25-28;1-12-5-7-13(8-6-12)21-18-19-10-9-17(22-18)24-16-4-2-3-15(23-25)14(16)11-20-24;1-2/h2-5,11,13-16,18,29H,6-10,12H2,1H3,(H,23,30)(H,24,26,27);2-4,9-13,23,25H,5-8H2,1H3,(H,19,21,22);1-2H3
InChIKeyCDWZAFMJGHTSMP-UHFFFAOYSA-N
XLogP7.31
TPSA192.85 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500776.99
LogP ≤ 57.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine with MolForge

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Related Compounds

4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 140561170
1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]indazole
CID 59743387
[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone
CID 59743456
N-cyclohexyl-4-(4-nitroindazol-1-yl)pyrimidin-2-amine
CID 143687407
3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol
CID 123539074
[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate
CID 24812796
N-(3-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carboxamide
CID 111471611
2-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 68925962
N-pyrazolo[1,5-a]pyridin-3-yl-4-(pyrimidin-2-ylamino)cyclohexane-1-carboxamide
CID 136586632
methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate
CID 24959893
N-(3-hydroxy-3-naphthalen-1-ylpropyl)cyclopropanecarboxamide
CID 71787907
ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 58542173

Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine?
The IUPAC name of ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine (CID 143687387) is ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine.
What is the SMILES notation for ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine?
The canonical SMILES for ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine is CC.CC(O)CCNC(=O)C1CCC(Nc2nccc(-n3ncc4ccccc43)n2)CC1.CC1CCC(Nc2nccc(-n3ncc4c(NO)cccc43)n2)CC1.
What is the InChIKey of ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine?
The InChIKey is CDWZAFMJGHTSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2.C18H22N6O.C2H6/c1-15(29)10-12-23-21(30)16-6-8-18(9-7-16)26-22-24-13-11-20(27-22)28-19-5-3-2-4-17(19)14-25-28;1-12-5-7-13(8-6-12)21-18-19-10-9-17(22-18)24-16-4-2-3-15(23-25)14(16)11-20-24;1-2/h2-5,11,13-16,18,29H,6-10,12H2,1H3,(H,23,30)(H,24,26,27);2-4,9-13,23,25H,5-8H2,1H3,(H,19,21,22);1-2H3.
What are the key properties of ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine?
ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine has a molecular weight of 776.99 g/mol, XLogP of 7.31, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-hydroxybutyl)-4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide;N-[1-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]hydroxylamine is sourced from PubChem (CID 143687387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).