tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate

C30H44N6O5 — CID 66643132

IUPACtert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate
SMILESCCc1nc(C(N)=O)c(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)c(OC)c2)nc1NC1CCC(O)CC1
InChIInChI=1S/C30H44N6O5/c1-6-23-27(32-19-7-10-21(37)11-8-19)35-28(25(34-23)26(31)38)33-20-9-12-22(24(17-20)40-5)18-13-15-36(16-14-18)29(39)41-30(2,3)4/h9,12,17-19,21,37H,6-8,10-11,13-16H2,1-5H3,(H2,31,38)(H2,32,33,35)
InChIKeySVMIFARSNJEBHR-UHFFFAOYSA-N
MW568.72 g/mol
LogP4.72
Rot. Bonds8

About tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate (PubChem CID 66643132) has the molecular formula C30H44N6O5 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate
PubChem CID66643132
Molecular FormulaC30H44N6O5
Molecular Weight568.72 g/mol
Exact Mass568.34
IUPAC Nametert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate
SMILESCCc1nc(C(N)=O)c(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)c(OC)c2)nc1NC1CCC(O)CC1
InChIInChI=1S/C30H44N6O5/c1-6-23-27(32-19-7-10-21(37)11-8-19)35-28(25(34-23)26(31)38)33-20-9-12-22(24(17-20)40-5)18-13-15-36(16-14-18)29(39)41-30(2,3)4/h9,12,17-19,21,37H,6-8,10-11,13-16H2,1-5H3,(H2,31,38)(H2,32,33,35)
InChIKeySVMIFARSNJEBHR-UHFFFAOYSA-N
XLogP4.72
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 88569857
tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 88569552
6-ethyl-3-[4-[4-[4-[5-(hydroxyamino)-5-oxopentanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 176655227
tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063019
6-ethyl-5-[(4-hydroxy-4-methylcyclohexyl)amino]-3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 66643155
tert-butyl 4-[2-methoxy-5-(2-methylpropanoylamino)phenyl]piperidine-1-carboxylate
CID 18446887
tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate
CID 167311933
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167487020
tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate
CID 171103264
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate (CID 66643132) is tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate is CCc1nc(C(N)=O)c(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)c(OC)c2)nc1NC1CCC(O)CC1.
What is the InChIKey of tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate?
The InChIKey is SVMIFARSNJEBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O5/c1-6-23-27(32-19-7-10-21(37)11-8-19)35-28(25(34-23)26(31)38)33-20-9-12-22(24(17-20)40-5)18-13-15-36(16-14-18)29(39)41-30(2,3)4/h9,12,17-19,21,37H,6-8,10-11,13-16H2,1-5H3,(H2,31,38)(H2,32,33,35).
What are the key properties of tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate has a molecular weight of 568.72 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 66643132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).