tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate

C24H31N9O3 — CID 86689788

IUPACtert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1cc(Nc2cccc(-n3cccn3)n2)c(C(N)=O)nn1
InChIInChI=1S/C24H31N9O3/c1-24(2,3)36-23(35)29-16-9-5-4-8-15(16)27-19-14-17(21(22(25)34)32-31-19)28-18-10-6-11-20(30-18)33-13-7-12-26-33/h6-7,10-16H,4-5,8-9H2,1-3H3,(H2,25,34)(H,29,35)(H2,27,28,30,31)/t15-,16+/m1/s1
InChIKeyUFLVGTKFSWQTEG-CVEARBPZSA-N
MW493.57 g/mol
LogP3.15
Rot. Bonds7

About tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate (PubChem CID 86689788) has the molecular formula C24H31N9O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate
PubChem CID86689788
Molecular FormulaC24H31N9O3
Molecular Weight493.57 g/mol
Exact Mass493.25
IUPAC Nametert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1cc(Nc2cccc(-n3cccn3)n2)c(C(N)=O)nn1
InChIInChI=1S/C24H31N9O3/c1-24(2,3)36-23(35)29-16-9-5-4-8-15(16)27-19-14-17(21(22(25)34)32-31-19)28-18-10-6-11-20(30-18)33-13-7-12-26-33/h6-7,10-16H,4-5,8-9H2,1-3H3,(H2,25,34)(H,29,35)(H2,27,28,30,31)/t15-,16+/m1/s1
InChIKeyUFLVGTKFSWQTEG-CVEARBPZSA-N
XLogP3.15
TPSA161.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1R,2R)-2-[[6-carbamoyl-5-[(6-ethoxy-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate
CID 142769615
tert-butyl N-[4-[[6-carbamoyl-5-[(6-propan-2-yloxy-2-pyridinyl)amino]pyridazin-3-yl]amino]oxan-3-yl]carbamate
CID 123358274
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxamide
CID 71626099
tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide
CID 160999101
tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate
CID 131734334
[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid
CID 142721475
[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamic acid
CID 142721477
tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(4-methyl-6-propyl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-[(4-methyl-6-propyl-2-pyridinyl)amino]pyridazine-3-carboxamide
CID 159805262
tert-butyl N-[(1S,2R)-2-[(5-methyl-1H-pyrazol-3-yl)amino]cyclohexyl]carbamate
CID 175178885
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[(6-methyl-2-pyridinyl)amino]pyridazine-3-carboxamide
CID 71626818
tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
CID 134843665
tert-butyl N-[(1S,2R)-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]cyclopentyl]carbamate
CID 99855500

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate (CID 86689788) is tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1cc(Nc2cccc(-n3cccn3)n2)c(C(N)=O)nn1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate?
The InChIKey is UFLVGTKFSWQTEG-CVEARBPZSA-N. The full InChI is InChI=1S/C24H31N9O3/c1-24(2,3)36-23(35)29-16-9-5-4-8-15(16)27-19-14-17(21(22(25)34)32-31-19)28-18-10-6-11-20(30-18)33-13-7-12-26-33/h6-7,10-16H,4-5,8-9H2,1-3H3,(H2,25,34)(H,29,35)(H2,27,28,30,31)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate has a molecular weight of 493.57 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(6-pyrazol-1-yl-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 86689788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).