N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine

C30H33FN6O — CID 153384616

IUPACN-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine
SMILESC/C=C(\Nc1cc2cc(-c3cc(C)n4c3CN(CCF)CC4)ccc2cn1)c1ccnc(OC2CNC2)c1
InChIInChI=1S/C30H33FN6O/c1-3-27(22-6-8-33-30(15-22)38-25-17-32-18-25)35-29-14-24-13-21(4-5-23(24)16-34-29)26-12-20(2)37-11-10-36(9-7-31)19-28(26)37/h3-6,8,12-16,25,32H,7,9-11,17-19H2,1-2H3,(H,34,35)/b27-3-
InChIKeyAYLUXGDLUZIMAJ-MWCIZMGKSA-N
MW512.63 g/mol
LogP5.02
Rot. Bonds8

About N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine

N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine (PubChem CID 153384616) has the molecular formula C30H33FN6O and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine
PubChem CID153384616
Molecular FormulaC30H33FN6O
Molecular Weight512.63 g/mol
Exact Mass512.27
IUPAC NameN-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine
SMILESC/C=C(\Nc1cc2cc(-c3cc(C)n4c3CN(CCF)CC4)ccc2cn1)c1ccnc(OC2CNC2)c1
InChIInChI=1S/C30H33FN6O/c1-3-27(22-6-8-33-30(15-22)38-25-17-32-18-25)35-29-14-24-13-21(4-5-23(24)16-34-29)26-12-20(2)37-11-10-36(9-7-31)19-28(26)37/h3-6,8,12-16,25,32H,7,9-11,17-19H2,1-2H3,(H,34,35)/b27-3-
InChIKeyAYLUXGDLUZIMAJ-MWCIZMGKSA-N
XLogP5.02
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336092
4-[2-methyl-3-[(2S)-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335880
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-8-(2-methyl-3-pyridinyl)pyrido[4,3-d]pyrimidin-5-amine
CID 168293000
2-(azetidin-3-yloxy)-N-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]pyridine-4-carboxamide
CID 132056681
6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]isoquinolin-1-amine
CID 71525069
N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 166175652
2-[4-[3-(8-fluoro-4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 172173132
1-(Azetidin-3-yl)-3-(7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl)urea
CID 147742802
1-(Methylcarbamoyl)azetidin-3-yl (7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl)carbamate
CID 153558612
US20240059691, Example 1028
CID 163390188
US20240059691, Example 4266
CID 171362790
US20240059691, Example 4307
CID 171362809

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine?
The IUPAC name of N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine (CID 153384616) is N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine.
What is the SMILES notation for N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine?
The canonical SMILES for N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine is C/C=C(\Nc1cc2cc(-c3cc(C)n4c3CN(CCF)CC4)ccc2cn1)c1ccnc(OC2CNC2)c1.
What is the InChIKey of N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine?
The InChIKey is AYLUXGDLUZIMAJ-MWCIZMGKSA-N. The full InChI is InChI=1S/C30H33FN6O/c1-3-27(22-6-8-33-30(15-22)38-25-17-32-18-25)35-29-14-24-13-21(4-5-23(24)16-34-29)26-12-20(2)37-11-10-36(9-7-31)19-28(26)37/h3-6,8,12-16,25,32H,7,9-11,17-19H2,1-2H3,(H,34,35)/b27-3-.
What are the key properties of N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine?
N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine has a molecular weight of 512.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine is sourced from PubChem (CID 153384616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).