3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide

C27H38N8O3 — CID 145201457

IUPAC3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide
SMILESCC.CC1(C)COc2ccc(C(N)=O)cc21.Cn1cc(Nc2nc(N3CCCCC3)cnc2C(N)=O)cn1
InChIInChI=1S/C14H19N7O.C11H13NO2.C2H6/c1-20-9-10(7-17-20)18-14-12(13(15)22)16-8-11(19-14)21-5-3-2-4-6-21;1-11(2)6-14-9-4-3-7(10(12)13)5-8(9)11;1-2/h7-9H,2-6H2,1H3,(H2,15,22)(H,18,19);3-5H,6H2,1-2H3,(H2,12,13);1-2H3
InChIKeyCHGBCMNSJWNUCF-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.52
Rot. Bonds5

About 3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide

3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide (PubChem CID 145201457) has the molecular formula C27H38N8O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide
PubChem CID145201457
Molecular FormulaC27H38N8O3
Molecular Weight522.65 g/mol
Exact Mass522.31
IUPAC Name3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide
SMILESCC.CC1(C)COc2ccc(C(N)=O)cc21.Cn1cc(Nc2nc(N3CCCCC3)cnc2C(N)=O)cn1
InChIInChI=1S/C14H19N7O.C11H13NO2.C2H6/c1-20-9-10(7-17-20)18-14-12(13(15)22)16-8-11(19-14)21-5-3-2-4-6-21;1-11(2)6-14-9-4-3-7(10(12)13)5-8(9)11;1-2/h7-9H,2-6H2,1H3,(H2,15,22)(H,18,19);3-5H,6H2,1-2H3,(H2,12,13);1-2H3
InChIKeyCHGBCMNSJWNUCF-UHFFFAOYSA-N
XLogP3.52
TPSA154.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-(diethylamino)benzamide;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 145201182
5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]-3-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 146835383
3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 145201115
3-(1,3-benzothiazol-6-ylamino)-5-piperidin-1-ylpyrazine-2-carboxamide
CID 129156581
3-[[1-(1-cyclopentylazetidin-3-yl)pyrazol-4-yl]amino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 129156504
4-cyclopropylbenzamide;3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 145201308
ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 144857937
3-[(1-methylpyrazol-4-yl)amino]-5-[(3R)-3-(6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 164762653
ethane;3-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide;methylurea
CID 144857942
(3aR,7aR)-4-[5-carbamoyl-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
CID 135362019
5-[(2R,3S)-3-[2-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 157089671
3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide
CID 144858094

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide?
The IUPAC name of 3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide (CID 145201457) is 3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide?
The canonical SMILES for 3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide is CC.CC1(C)COc2ccc(C(N)=O)cc21.Cn1cc(Nc2nc(N3CCCCC3)cnc2C(N)=O)cn1.
What is the InChIKey of 3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide?
The InChIKey is CHGBCMNSJWNUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O.C11H13NO2.C2H6/c1-20-9-10(7-17-20)18-14-12(13(15)22)16-8-11(19-14)21-5-3-2-4-6-21;1-11(2)6-14-9-4-3-7(10(12)13)5-8(9)11;1-2/h7-9H,2-6H2,1H3,(H2,15,22)(H,18,19);3-5H,6H2,1-2H3,(H2,12,13);1-2H3.
What are the key properties of 3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide?
3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2H-1-benzofuran-5-carboxamide;ethane;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide is sourced from PubChem (CID 145201457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).