6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide

C23H30N8O3 — CID 167487469

IUPAC6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide
SMILESC#CC(=O)NCCCNc1cc(Nc2nc(NC3CCOCC3)c(CC)nc2C(N)=O)ccn1
InChIInChI=1S/C23H30N8O3/c1-3-17-22(28-15-7-12-34-13-8-15)31-23(20(30-17)21(24)33)29-16-6-11-26-18(14-16)25-9-5-10-27-19(32)4-2/h2,6,11,14-15H,3,5,7-10,12-13H2,1H3,(H2,24,33)(H,27,32)(H3,25,26,28,29,31)
InChIKeyNVYNGCPWAXCTFT-UHFFFAOYSA-N
MW466.55 g/mol
LogP1.42
Rot. Bonds11

About 6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide

6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide (PubChem CID 167487469) has the molecular formula C23H30N8O3 and a molecular weight of 466.55 g/mol. Its IUPAC name is 6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide
PubChem CID167487469
Molecular FormulaC23H30N8O3
Molecular Weight466.55 g/mol
Exact Mass466.24
IUPAC Name6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide
SMILESC#CC(=O)NCCCNc1cc(Nc2nc(NC3CCOCC3)c(CC)nc2C(N)=O)ccn1
InChIInChI=1S/C23H30N8O3/c1-3-17-22(28-15-7-12-34-13-8-15)31-23(20(30-17)21(24)33)29-16-6-11-26-18(14-16)25-9-5-10-27-19(32)4-2/h2,6,11,14-15H,3,5,7-10,12-13H2,1H3,(H2,24,33)(H,27,32)(H3,25,26,28,29,31)
InChIKeyNVYNGCPWAXCTFT-UHFFFAOYSA-N
XLogP1.42
TPSA156.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[4-(prop-2-ynoylamino)but-1-ynyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 168970548
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-[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-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167486844
buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine
CID 167487151
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
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
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-aminooxy-6-methylcyclohexa-1,3-dien-1-yl)amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167487439

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide?
The IUPAC name of 6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide (CID 167487469) is 6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide?
The canonical SMILES for 6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide is C#CC(=O)NCCCNc1cc(Nc2nc(NC3CCOCC3)c(CC)nc2C(N)=O)ccn1.
What is the InChIKey of 6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide?
The InChIKey is NVYNGCPWAXCTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O3/c1-3-17-22(28-15-7-12-34-13-8-15)31-23(20(30-17)21(24)33)29-16-6-11-26-18(14-16)25-9-5-10-27-19(32)4-2/h2,6,11,14-15H,3,5,7-10,12-13H2,1H3,(H2,24,33)(H,27,32)(H3,25,26,28,29,31).
What are the key properties of 6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide?
6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 1.42, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 167487469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).