7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile

C25H21FN6O2 — CID 135333204

IUPAC7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc3c(c2)CCNC3=O)ncn1
InChIInChI=1S/C25H21FN6O2/c1-34-22-5-4-20(26)24-19(22)11-17(13-27)32(24)9-8-28-23-12-21(30-14-31-23)16-2-3-18-15(10-16)6-7-29-25(18)33/h2-5,10-12,14H,6-9H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyJXRZBXUOJTXPSU-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.52
Rot. Bonds6

About 7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile

7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile (PubChem CID 135333204) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile.

Molecular Properties

Compound Name7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
PubChem CID135333204
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc3c(c2)CCNC3=O)ncn1
InChIInChI=1S/C25H21FN6O2/c1-34-22-5-4-20(26)24-19(22)11-17(13-27)32(24)9-8-28-23-12-21(30-14-31-23)16-2-3-18-15(10-16)6-7-29-25(18)33/h2-5,10-12,14H,6-9H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyJXRZBXUOJTXPSU-UHFFFAOYSA-N
XLogP3.52
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
The IUPAC name of 7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile (CID 135333204) is 7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile.
What is the SMILES notation for 7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
The canonical SMILES for 7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc3c(c2)CCNC3=O)ncn1.
What is the InChIKey of 7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
The InChIKey is JXRZBXUOJTXPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-34-22-5-4-20(26)24-19(22)11-17(13-27)32(24)9-8-28-23-12-21(30-14-31-23)16-2-3-18-15(10-16)6-7-29-25(18)33/h2-5,10-12,14H,6-9H2,1H3,(H,29,33)(H,28,30,31).
What are the key properties of 7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile has a molecular weight of 456.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-methoxy-1-[2-[[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile is sourced from PubChem (CID 135333204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).