5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

C28H30FN5 — CID 166093623

IUPAC5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(N5CCN6CCCC6C5)cc4)c(F)nc3N)ccc21
InChIInChI=1S/C28H30FN5/c1-18-24-9-6-20(15-21(24)10-11-31-18)26-16-25(27(29)32-28(26)30)19-4-7-22(8-5-19)34-14-13-33-12-2-3-23(33)17-34/h4-9,15-16,23,31H,1-3,10-14,17H2,(H2,30,32)
InChIKeyUOHRPMINIYFPPG-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.54
Rot. Bonds3

About 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (PubChem CID 166093623) has the molecular formula C28H30FN5 and a molecular weight of 455.58 g/mol. Its IUPAC name is 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
PubChem CID166093623
Molecular FormulaC28H30FN5
Molecular Weight455.58 g/mol
Exact Mass455.25
IUPAC Name5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(N5CCN6CCCC6C5)cc4)c(F)nc3N)ccc21
InChIInChI=1S/C28H30FN5/c1-18-24-9-6-20(15-21(24)10-11-31-18)26-16-25(27(29)32-28(26)30)19-4-7-22(8-5-19)34-14-13-33-12-2-3-23(33)17-34/h4-9,15-16,23,31H,1-3,10-14,17H2,(H2,30,32)
InChIKeyUOHRPMINIYFPPG-UHFFFAOYSA-N
XLogP4.54
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine with MolForge

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Related Compounds

6-[4-[2-[4-(2-Amino-2-phenylethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]pyridin-2-amine
CID 18414435
(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyridin-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 71233450
4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 89035658
N-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxamide
CID 124190651
2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine
CID 143496914
6-[[1-[5-[[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine
CID 144790367
4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine
CID 155394803
4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine
CID 155394843
6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine
CID 163811954
5-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine
CID 166092216
6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine
CID 166092239
5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine
CID 166092247

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
The IUPAC name of 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (CID 166093623) is 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.
What is the SMILES notation for 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
The canonical SMILES for 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is C=C1NCCc2cc(-c3cc(-c4ccc(N5CCN6CCCC6C5)cc4)c(F)nc3N)ccc21.
What is the InChIKey of 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
The InChIKey is UOHRPMINIYFPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5/c1-18-24-9-6-20(15-21(24)10-11-31-18)26-16-25(27(29)32-28(26)30)19-4-7-22(8-5-19)34-14-13-33-12-2-3-23(33)17-34/h4-9,15-16,23,31H,1-3,10-14,17H2,(H2,30,32).
What are the key properties of 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine has a molecular weight of 455.58 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is sourced from PubChem (CID 166093623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).