3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide

C23H28N6O3 — CID 167487020

IUPAC3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2cccc(C#CCNC(C)=O)c2)nc1NC1CCOCC1
InChIInChI=1S/C23H28N6O3/c1-3-19-22(26-17-9-12-32-13-10-17)29-23(20(28-19)21(24)31)27-18-8-4-6-16(14-18)7-5-11-25-15(2)30/h4,6,8,14,17H,3,9-13H2,1-2H3,(H2,24,31)(H,25,30)(H2,26,27,29)
InChIKeyVCJMHIUSYLZFIT-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.96
Rot. Bonds7

About 3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide

3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 167487020) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
PubChem CID167487020
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2cccc(C#CCNC(C)=O)c2)nc1NC1CCOCC1
InChIInChI=1S/C23H28N6O3/c1-3-19-22(26-17-9-12-32-13-10-17)29-23(20(28-19)21(24)31)27-18-8-4-6-16(14-18)7-5-11-25-15(2)30/h4,6,8,14,17H,3,9-13H2,1-2H3,(H2,24,31)(H,25,30)(H2,26,27,29)
InChIKeyVCJMHIUSYLZFIT-UHFFFAOYSA-N
XLogP1.96
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167486829
6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide
CID 167486999
6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine
CID 167486828
6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 168970548
6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide
CID 167487469
3-[[(4aR)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl]amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 139575939
3-[(3-aminooxy-6-methylcyclohexa-1,3-dien-1-yl)amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167487439
tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate
CID 167486876
[3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid
CID 174653729
tert-butyl N-[3-[3-[[3-carbamoyl-5-cyclopropyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate
CID 167486917
3-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 139575948
6-ethyl-3-[4-[4-[4-[5-(hydroxyamino)-5-oxopentanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 176655227

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 167487020) is 3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2cccc(C#CCNC(C)=O)c2)nc1NC1CCOCC1.
What is the InChIKey of 3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The InChIKey is VCJMHIUSYLZFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-3-19-22(26-17-9-12-32-13-10-17)29-23(20(28-19)21(24)31)27-18-8-4-6-16(14-18)7-5-11-25-15(2)30/h4,6,8,14,17H,3,9-13H2,1-2H3,(H2,24,31)(H,25,30)(H2,26,27,29).
What are the key properties of 3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 1.96, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 167487020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).