3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide

C29H42N8O2 — CID 123227868

IUPAC3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide
SMILESCC1C(NC(=O)N(C)C)CCCN1c1cnc(C(N)=O)c(Nc2ccc(C3CCN(C4CCC4)CC3)cc2)n1
InChIInChI=1S/C29H42N8O2/c1-19-24(33-29(39)35(2)3)8-5-15-37(19)25-18-31-26(27(30)38)28(34-25)32-22-11-9-20(10-12-22)21-13-16-36(17-14-21)23-6-4-7-23/h9-12,18-19,21,23-24H,4-8,13-17H2,1-3H3,(H2,30,38)(H,32,34)(H,33,39)
InChIKeyJTUXDMHTCPSLEV-UHFFFAOYSA-N
MW534.71 g/mol
LogP3.68
Rot. Bonds7

About 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide

3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 123227868) has the molecular formula C29H42N8O2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide
PubChem CID123227868
Molecular FormulaC29H42N8O2
Molecular Weight534.71 g/mol
Exact Mass534.34
IUPAC Name3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide
SMILESCC1C(NC(=O)N(C)C)CCCN1c1cnc(C(N)=O)c(Nc2ccc(C3CCN(C4CCC4)CC3)cc2)n1
InChIInChI=1S/C29H42N8O2/c1-19-24(33-29(39)35(2)3)8-5-15-37(19)25-18-31-26(27(30)38)28(34-25)32-22-11-9-20(10-12-22)21-13-16-36(17-14-21)23-6-4-7-23/h9-12,18-19,21,23-24H,4-8,13-17H2,1-3H3,(H2,30,38)(H,32,34)(H,33,39)
InChIKeyJTUXDMHTCPSLEV-UHFFFAOYSA-N
XLogP3.68
TPSA119.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114897
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide
CID 118114936
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
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-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
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114448
3-(4-cyclohexylanilino)-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115170
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115244
3-[4-(1-cyclopentylpiperidin-4-yl)oxyanilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 145201117
tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate
CID 123872529
5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 135361944

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide (CID 123227868) is 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide is CC1C(NC(=O)N(C)C)CCCN1c1cnc(C(N)=O)c(Nc2ccc(C3CCN(C4CCC4)CC3)cc2)n1.
What is the InChIKey of 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is JTUXDMHTCPSLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O2/c1-19-24(33-29(39)35(2)3)8-5-15-37(19)25-18-31-26(27(30)38)28(34-25)32-22-11-9-20(10-12-22)21-13-16-36(17-14-21)23-6-4-7-23/h9-12,18-19,21,23-24H,4-8,13-17H2,1-3H3,(H2,30,38)(H,32,34)(H,33,39).
What are the key properties of 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 534.71 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 123227868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).