2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine

C24H32FN5 — CID 139439391

IUPAC2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine
SMILES[H]/N=C/C=C\C(=C)NCC(C)CCc1c(C2CCC2)ccc(C2C=NC(N)=CN2)c1F
InChIInChI=1S/C24H32FN5/c1-16(13-28-17(2)5-4-12-26)8-9-20-19(18-6-3-7-18)10-11-21(24(20)25)22-14-30-23(27)15-29-22/h4-5,10-12,14-16,18,22,26,28-29H,2-3,6-9,13,27H2,1H3/b5-4-,26-12+
InChIKeySABJHJODXDEIKB-JWQXYJINSA-N
MW409.55 g/mol
LogP4.44
Rot. Bonds10

About 2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine

2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine (PubChem CID 139439391) has the molecular formula C24H32FN5 and a molecular weight of 409.55 g/mol. Its IUPAC name is 2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine.

Molecular Properties

Compound Name2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine
PubChem CID139439391
Molecular FormulaC24H32FN5
Molecular Weight409.55 g/mol
Exact Mass409.26
IUPAC Name2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine
SMILES[H]/N=C/C=C\C(=C)NCC(C)CCc1c(C2CCC2)ccc(C2C=NC(N)=CN2)c1F
InChIInChI=1S/C24H32FN5/c1-16(13-28-17(2)5-4-12-26)8-9-20-19(18-6-3-7-18)10-11-21(24(20)25)22-14-30-23(27)15-29-22/h4-5,10-12,14-16,18,22,26,28-29H,2-3,6-9,13,27H2,1H3/b5-4-,26-12+
InChIKeySABJHJODXDEIKB-JWQXYJINSA-N
XLogP4.44
TPSA86.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine?
The IUPAC name of 2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine (CID 139439391) is 2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine.
What is the SMILES notation for 2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine?
The canonical SMILES for 2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine is [H]/N=C/C=C\C(=C)NCC(C)CCc1c(C2CCC2)ccc(C2C=NC(N)=CN2)c1F.
What is the InChIKey of 2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine?
The InChIKey is SABJHJODXDEIKB-JWQXYJINSA-N. The full InChI is InChI=1S/C24H32FN5/c1-16(13-28-17(2)5-4-12-26)8-9-20-19(18-6-3-7-18)10-11-21(24(20)25)22-14-30-23(27)15-29-22/h4-5,10-12,14-16,18,22,26,28-29H,2-3,6-9,13,27H2,1H3/b5-4-,26-12+.
What are the key properties of 2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine?
2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine has a molecular weight of 409.55 g/mol, XLogP of 4.44, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclobutyl-2-fluoro-3-[4-[[(3Z)-5-iminopenta-1,3-dien-2-yl]amino]-3-methylbutyl]phenyl]-1,2-dihydropyrazin-5-amine is sourced from PubChem (CID 139439391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).