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

C28H40N8O2 — CID 118114897

IUPAC3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN(C)C(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4CCN(C5CCC5)CC4)cc3)n2)C1
InChIInChI=1S/C28H40N8O2/c1-34(2)28(38)32-22-5-4-14-36(18-22)24-17-30-25(26(29)37)27(33-24)31-21-10-8-19(9-11-21)20-12-15-35(16-13-20)23-6-3-7-23/h8-11,17,20,22-23H,3-7,12-16,18H2,1-2H3,(H2,29,37)(H,31,33)(H,32,38)
InChIKeyVFJOIITXTDPWHH-UHFFFAOYSA-N
MW520.68 g/mol
LogP3.29
Rot. Bonds7

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

3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118114897) has the molecular formula C28H40N8O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID118114897
Molecular FormulaC28H40N8O2
Molecular Weight520.68 g/mol
Exact Mass520.33
IUPAC Name3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN(C)C(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4CCN(C5CCC5)CC4)cc3)n2)C1
InChIInChI=1S/C28H40N8O2/c1-34(2)28(38)32-22-5-4-14-36(18-22)24-17-30-25(26(29)37)27(33-24)31-21-10-8-19(9-11-21)20-12-15-35(16-13-20)23-6-3-7-23/h8-11,17,20,22-23H,3-7,12-16,18H2,1-2H3,(H2,29,37)(H,31,33)(H,32,38)
InChIKeyVFJOIITXTDPWHH-UHFFFAOYSA-N
XLogP3.29
TPSA119.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (CID 118114897) is 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is CN(C)C(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4CCN(C5CCC5)CC4)cc3)n2)C1.
What is the InChIKey of 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is VFJOIITXTDPWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O2/c1-34(2)28(38)32-22-5-4-14-36(18-22)24-17-30-25(26(29)37)27(33-24)31-21-10-8-19(9-11-21)20-12-15-35(16-13-20)23-6-3-7-23/h8-11,17,20,22-23H,3-7,12-16,18H2,1-2H3,(H2,29,37)(H,31,33)(H,32,38).
What are the key properties of 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 520.68 g/mol, XLogP of 3.29, 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)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).