6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide

C24H32N6O4 — CID 167486999

IUPAC6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide
SMILESC=CC(=O)NCCCOc1cccc(Nc2nc(NC3CCOCC3)c(CC)nc2C(N)=O)c1
InChIInChI=1S/C24H32N6O4/c1-3-19-23(27-16-9-13-33-14-10-16)30-24(21(29-19)22(25)32)28-17-7-5-8-18(15-17)34-12-6-11-26-20(31)4-2/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3,(H2,25,32)(H,26,31)(H2,27,28,30)
InChIKeyCPPRVEHPTIOMBD-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.54
Rot. Bonds12

About 6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide

6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide (PubChem CID 167486999) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is 6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide
PubChem CID167486999
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Name6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide
SMILESC=CC(=O)NCCCOc1cccc(Nc2nc(NC3CCOCC3)c(CC)nc2C(N)=O)c1
InChIInChI=1S/C24H32N6O4/c1-3-19-23(27-16-9-13-33-14-10-16)30-24(21(29-19)22(25)32)28-17-7-5-8-18(15-17)34-12-6-11-26-20(31)4-2/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3,(H2,25,32)(H,26,31)(H2,27,28,30)
InChIKeyCPPRVEHPTIOMBD-UHFFFAOYSA-N
XLogP2.54
TPSA140.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167486829
3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167487020
6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine
CID 167486828
6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide
CID 167487469
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-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167486844
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
[3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid
CID 174653729
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 6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide?
The IUPAC name of 6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide (CID 167486999) is 6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide?
The canonical SMILES for 6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide is C=CC(=O)NCCCOc1cccc(Nc2nc(NC3CCOCC3)c(CC)nc2C(N)=O)c1.
What is the InChIKey of 6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide?
The InChIKey is CPPRVEHPTIOMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-3-19-23(27-16-9-13-33-14-10-16)30-24(21(29-19)22(25)32)28-17-7-5-8-18(15-17)34-12-6-11-26-20(31)4-2/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3,(H2,25,32)(H,26,31)(H2,27,28,30).
What are the key properties of 6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide?
6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 2.54, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 167486999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).