3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide

C27H31N7O4 — CID 118115397

IUPAC3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)NC2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C(=O)N(C)C)cc4)n3)C2)cc1
InChIInChI=1S/C27H31N7O4/c1-33(2)27(37)18-6-10-19(11-7-18)30-25-23(24(28)35)29-15-22(32-25)34-14-4-5-20(16-34)31-26(36)17-8-12-21(38-3)13-9-17/h6-13,15,20H,4-5,14,16H2,1-3H3,(H2,28,35)(H,30,32)(H,31,36)
InChIKeyKFYOGWSIQHWFOS-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.43
Rot. Bonds8

About 3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118115397) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID118115397
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)NC2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C(=O)N(C)C)cc4)n3)C2)cc1
InChIInChI=1S/C27H31N7O4/c1-33(2)27(37)18-6-10-19(11-7-18)30-25-23(24(28)35)29-15-22(32-25)34-14-4-5-20(16-34)31-26(36)17-8-12-21(38-3)13-9-17/h6-13,15,20H,4-5,14,16H2,1-3H3,(H2,28,35)(H,30,32)(H,31,36)
InChIKeyKFYOGWSIQHWFOS-UHFFFAOYSA-N
XLogP2.43
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide
CID 118115194
5-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118114831
5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118115154
5-(3-acetamidopiperidin-1-yl)-3-[4-[2-(dimethylamino)ethoxy]anilino]pyrazine-2-carboxamide
CID 123213976
3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114795
3-[4-(1-cyclopentylpiperidin-4-yl)oxyanilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 145201117
3-(4-cyclohexylanilino)-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115170
3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118143000
5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide
CID 118143107
3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114665
5-(3-acetamidopiperidin-1-yl)-3-(4-fluoroanilino)pyrazine-2-carboxamide
CID 123243171
3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114726

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (CID 118115397) is 3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is COc1ccc(C(=O)NC2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C(=O)N(C)C)cc4)n3)C2)cc1.
What is the InChIKey of 3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is KFYOGWSIQHWFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-33(2)27(37)18-6-10-19(11-7-18)30-25-23(24(28)35)29-15-22(32-25)34-14-4-5-20(16-34)31-26(36)17-8-12-21(38-3)13-9-17/h6-13,15,20H,4-5,14,16H2,1-3H3,(H2,28,35)(H,30,32)(H,31,36).
What are the key properties of 3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118115397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).