tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate

C18H25ClN4O3 — CID 86655104

IUPACtert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCOc1nc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c(Cl)cc1C#N
InChIInChI=1S/C18H25ClN4O3/c1-18(2,3)26-17(24)22-13-7-5-12(6-8-13)21-15-14(19)9-11(10-20)16(23-15)25-4/h9,12-13H,5-8H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyAGRWWOLFELDIHG-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate

tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate (PubChem CID 86655104) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate
PubChem CID86655104
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Nametert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCOc1nc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c(Cl)cc1C#N
InChIInChI=1S/C18H25ClN4O3/c1-18(2,3)26-17(24)22-13-7-5-12(6-8-13)21-15-14(19)9-11(10-20)16(23-15)25-4/h9,12-13H,5-8H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyAGRWWOLFELDIHG-UHFFFAOYSA-N
XLogP3.86
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate
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CID 90696549
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
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tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate
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tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
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tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
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tert-butyl N-[4-[[5-carbamoyl-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamate
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tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
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tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate
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tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400
tert-butyl N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]carbamate
CID 133410404
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate (CID 86655104) is tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate is COc1nc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c(Cl)cc1C#N.
What is the InChIKey of tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate?
The InChIKey is AGRWWOLFELDIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-18(2,3)26-17(24)22-13-7-5-12(6-8-13)21-15-14(19)9-11(10-20)16(23-15)25-4/h9,12-13H,5-8H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate?
tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate has a molecular weight of 380.88 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 86655104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).