6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine

C25H39N7O3 — CID 167486828

IUPAC6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine
SMILESCCc1nc(C(N)=O)c(Nc2cccc(CCNC=O)c2)nc1NC1CCOCC1.CNC(C)C
InChIInChI=1S/C21H28N6O3.C4H11N/c1-2-17-20(24-15-7-10-30-11-8-15)27-21(18(26-17)19(22)29)25-16-5-3-4-14(12-16)6-9-23-13-28;1-4(2)5-3/h3-5,12-13,15H,2,6-11H2,1H3,(H2,22,29)(H,23,28)(H2,24,25,27);4-5H,1-3H3
InChIKeyBYZQTKXICPMJJR-UHFFFAOYSA-N
MW485.63 g/mol
LogP2.38
Rot. Bonds11

About 6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine

6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine (PubChem CID 167486828) has the molecular formula C25H39N7O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine.

Molecular Properties

Compound Name6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine
PubChem CID167486828
Molecular FormulaC25H39N7O3
Molecular Weight485.63 g/mol
Exact Mass485.31
IUPAC Name6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine
SMILESCCc1nc(C(N)=O)c(Nc2cccc(CCNC=O)c2)nc1NC1CCOCC1.CNC(C)C
InChIInChI=1S/C21H28N6O3.C4H11N/c1-2-17-20(24-15-7-10-30-11-8-15)27-21(18(26-17)19(22)29)25-16-5-3-4-14(12-16)6-9-23-13-28;1-4(2)5-3/h3-5,12-13,15H,2,6-11H2,1H3,(H2,22,29)(H,23,28)(H2,24,25,27);4-5H,1-3H3
InChIKeyBYZQTKXICPMJJR-UHFFFAOYSA-N
XLogP2.38
TPSA143.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
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-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide
CID 167487469
6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide
CID 167487320
[3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid
CID 174653729
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
5-cyclopropyl-6-methyl-3-[3-[2-[2-(methylamino)propanoylamino]ethyl]anilino]pyrazine-2-carboxamide
CID 170592846
5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide
CID 167487228
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-[3-(methylamino)propyl]anilino]-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
CID 167487102
tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate
CID 170347316

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine?
The IUPAC name of 6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine (CID 167486828) is 6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine.
What is the SMILES notation for 6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine?
The canonical SMILES for 6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine is CCc1nc(C(N)=O)c(Nc2cccc(CCNC=O)c2)nc1NC1CCOCC1.CNC(C)C.
What is the InChIKey of 6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine?
The InChIKey is BYZQTKXICPMJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3.C4H11N/c1-2-17-20(24-15-7-10-30-11-8-15)27-21(18(26-17)19(22)29)25-16-5-3-4-14(12-16)6-9-23-13-28;1-4(2)5-3/h3-5,12-13,15H,2,6-11H2,1H3,(H2,22,29)(H,23,28)(H2,24,25,27);4-5H,1-3H3.
What are the key properties of 6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine?
6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine has a molecular weight of 485.63 g/mol, XLogP of 2.38, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine is sourced from PubChem (CID 167486828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).