tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate

C32H45N7O2 — CID 123872529

IUPACtert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate
SMILESCC1C(NC(=O)OC(C)(C)C)CCCN1c1cnc(C#N)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1
InChIInChI=1S/C32H45N7O2/c1-22-27(36-31(40)41-32(2,3)4)10-7-17-39(22)29-21-34-28(20-33)30(37-29)35-25-13-11-23(12-14-25)24-15-18-38(19-16-24)26-8-5-6-9-26/h11-14,21-22,24,26-27H,5-10,15-19H2,1-4H3,(H,35,37)(H,36,40)
InChIKeyLXFIDGWEVVBVJV-UHFFFAOYSA-N
MW559.76 g/mol
LogP6.10
Rot. Bonds6

About tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate

tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate (PubChem CID 123872529) has the molecular formula C32H45N7O2 and a molecular weight of 559.76 g/mol. Its IUPAC name is tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate
PubChem CID123872529
Molecular FormulaC32H45N7O2
Molecular Weight559.76 g/mol
Exact Mass559.36
IUPAC Nametert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate
SMILESCC1C(NC(=O)OC(C)(C)C)CCCN1c1cnc(C#N)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1
InChIInChI=1S/C32H45N7O2/c1-22-27(36-31(40)41-32(2,3)4)10-7-17-39(22)29-21-34-28(20-33)30(37-29)35-25-13-11-23(12-14-25)24-15-18-38(19-16-24)26-8-5-6-9-26/h11-14,21-22,24,26-27H,5-10,15-19H2,1-4H3,(H,35,37)(H,36,40)
InChIKeyLXFIDGWEVVBVJV-UHFFFAOYSA-N
XLogP6.10
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 118115456
tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-6-cyclopentyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 129156462
5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 118114547
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide
CID 123227868
tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 118114742
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentyl-4-methylpiperidin-4-yl)anilino]pyrazine-2-carbonitrile;tert-butyl N-[(2R,3R)-2-methylpiperidin-3-yl]carbamate;3-chloro-5-[(2R,3R)-2,3-dimethylpiperidin-1-yl]pyrazine-2-carbonitrile;N-[(2R,3R)-1-[5-cyano-6-[4-(1-cyclopentyl-4-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-4-cyclopropyl-2-fluorobenzamide;4-(1-cyclopentyl-4-methylpiperidin-4-yl)aniline;3-[4-(1-cyclopentyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;3-[4-(1-cyclopentyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3R)-2,3-dimethylpiperidin-1-yl]pyrazine-2-carbonitrile;4-cyclopropyl-2-fluorobenzoic acid;3,5-dichloropyrazine-2-carbonitrile
CID 158283964
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-chloro-5-[(2R,3R)-2,3-dimethylpiperidin-1-yl]pyrazine-2-carbonitrile;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3R)-2,3-dimethylpiperidin-1-yl]pyrazine-2-carbonitrile;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3R)-2,3-dimethylpiperidin-1-yl]pyrazine-2-carboxamide;(2R,3R)-2,3-dimethylpiperidine;2-[(2R,3R)-2,3-dimethylpiperidin-1-yl]-1-phenylethanone
CID 161226061
tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150169441
tert-butyl N-[1-(5-chloro-6-cyano-4-ethyl-3-pyridinyl)-2-methylpiperidin-3-yl]carbamate
CID 123232359
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide
CID 158127702
5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 148990731
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide
CID 123781939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate (CID 123872529) is tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate is CC1C(NC(=O)OC(C)(C)C)CCCN1c1cnc(C#N)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1.
What is the InChIKey of tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate?
The InChIKey is LXFIDGWEVVBVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O2/c1-22-27(36-31(40)41-32(2,3)4)10-7-17-39(22)29-21-34-28(20-33)30(37-29)35-25-13-11-23(12-14-25)24-15-18-38(19-16-24)26-8-5-6-9-26/h11-14,21-22,24,26-27H,5-10,15-19H2,1-4H3,(H,35,37)(H,36,40).
What are the key properties of tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate has a molecular weight of 559.76 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 123872529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).