6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

C26H30N6O4 — CID 168970548

IUPAC6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESC#CC(=O)NCCC#Cc1cc(Nc2nc(NC3CCOCC3)c(CC)nc2C(N)=O)cc(OC)c1
InChIInChI=1S/C26H30N6O4/c1-4-21-25(29-18-9-12-36-13-10-18)32-26(23(31-21)24(27)34)30-19-14-17(15-20(16-19)35-3)8-6-7-11-28-22(33)5-2/h2,14-16,18H,4,7,9-13H2,1,3H3,(H2,27,34)(H,28,33)(H2,29,30,32)
InChIKeyBXNRWZDRATZKOY-UHFFFAOYSA-N
MW490.56 g/mol
LogP1.97
Rot. Bonds9

About 6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 168970548) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
PubChem CID168970548
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESC#CC(=O)NCCC#Cc1cc(Nc2nc(NC3CCOCC3)c(CC)nc2C(N)=O)cc(OC)c1
InChIInChI=1S/C26H30N6O4/c1-4-21-25(29-18-9-12-36-13-10-18)32-26(23(31-21)24(27)34)30-19-14-17(15-20(16-19)35-3)8-6-7-11-28-22(33)5-2/h2,14-16,18H,4,7,9-13H2,1,3H3,(H2,27,34)(H,28,33)(H2,29,30,32)
InChIKeyBXNRWZDRATZKOY-UHFFFAOYSA-N
XLogP1.97
TPSA140.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167486844
6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide
CID 167487469
3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167487020
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
CID 167486829
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
6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine
CID 167486828
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-cyclopropyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate
CID 167486917
tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate
CID 167486876
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
3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 176655243

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 168970548) is 6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide is C#CC(=O)NCCC#Cc1cc(Nc2nc(NC3CCOCC3)c(CC)nc2C(N)=O)cc(OC)c1.
What is the InChIKey of 6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The InChIKey is BXNRWZDRATZKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-4-21-25(29-18-9-12-36-13-10-18)32-26(23(31-21)24(27)34)30-19-14-17(15-20(16-19)35-3)8-6-7-11-28-22(33)5-2/h2,14-16,18H,4,7,9-13H2,1,3H3,(H2,27,34)(H,28,33)(H2,29,30,32).
What are the key properties of 6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[3-methoxy-5-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 168970548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).