3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine

C25H30F2N6 — CID 142575321

IUPAC3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine
SMILESC=CC1CC(F)(F)C1.CNc1cc2cc(-c3cncc(NC4CCNCC4)n3)ccc2cn1
InChIInChI=1S/C19H22N6.C6H8F2/c1-20-18-9-15-8-13(2-3-14(15)10-23-18)17-11-22-12-19(25-17)24-16-4-6-21-7-5-16;1-2-5-3-6(7,8)4-5/h2-3,8-12,16,21H,4-7H2,1H3,(H,20,23)(H,24,25);2,5H,1,3-4H2
InChIKeyGODUUHIQFJMCFY-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.12
Rot. Bonds5

About 3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine

3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine (PubChem CID 142575321) has the molecular formula C25H30F2N6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine.

Molecular Properties

Compound Name3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine
PubChem CID142575321
Molecular FormulaC25H30F2N6
Molecular Weight452.55 g/mol
Exact Mass452.25
IUPAC Name3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine
SMILESC=CC1CC(F)(F)C1.CNc1cc2cc(-c3cncc(NC4CCNCC4)n3)ccc2cn1
InChIInChI=1S/C19H22N6.C6H8F2/c1-20-18-9-15-8-13(2-3-14(15)10-23-18)17-11-22-12-19(25-17)24-16-4-6-21-7-5-16;1-2-5-3-6(7,8)4-5/h2-3,8-12,16,21H,4-7H2,1H3,(H,20,23)(H,24,25);2,5H,1,3-4H2
InChIKeyGODUUHIQFJMCFY-UHFFFAOYSA-N
XLogP5.12
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]cyclobutanecarboxamide
CID 138586342
4,4-difluoro-N-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]-2,7-naphthyridin-3-yl]cyclohexane-1-carboxamide
CID 138590652
4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 138586265
4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 142575557
6-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-N-piperidin-4-ylpyrazin-2-amine
CID 67959898
N-[2-[6-(piperidin-4-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]oxane-4-carboxamide
CID 138588021
4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine
CID 145392290
6-[6-(diethylamino)pyrazin-2-yl]-N-methylisoquinolin-3-amine;1-(4-ethenyl-2-pyridinyl)-4-methylpiperazine
CID 142575352
5-[6-(cyclopentylamino)pyrazin-2-yl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 171662566
N-[5-[6-(piperidin-4-ylamino)pyrazin-2-yl]-3-pyridinyl]benzenesulfonamide
CID 167963136
6-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyrazin-2-amine
CID 67959866
2-N-cyclooctyl-6-N-methylpyrazine-2,6-diamine
CID 80785345

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine?
The IUPAC name of 3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine (CID 142575321) is 3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine.
What is the SMILES notation for 3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine?
The canonical SMILES for 3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine is C=CC1CC(F)(F)C1.CNc1cc2cc(-c3cncc(NC4CCNCC4)n3)ccc2cn1.
What is the InChIKey of 3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine?
The InChIKey is GODUUHIQFJMCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6.C6H8F2/c1-20-18-9-15-8-13(2-3-14(15)10-23-18)17-11-22-12-19(25-17)24-16-4-6-21-7-5-16;1-2-5-3-6(7,8)4-5/h2-3,8-12,16,21H,4-7H2,1H3,(H,20,23)(H,24,25);2,5H,1,3-4H2.
What are the key properties of 3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine?
3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine has a molecular weight of 452.55 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine is sourced from PubChem (CID 142575321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).