2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C22H16ClFN6O — CID 71276054

IUPAC2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C22H16ClFN6O/c1-12(28-20-14(10-25)11-27-22(26)29-20)18-9-13-5-4-6-15(23)19(13)21(31)30(18)17-8-3-2-7-16(17)24/h2-9,11-12H,1H3,(H3,26,27,28,29)/t12-/m0/s1
InChIKeyGBMIIXYNJDFKLF-LBPRGKRZSA-N
MW434.86 g/mol
LogP4.20
Rot. Bonds4

About 2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71276054) has the molecular formula C22H16ClFN6O and a molecular weight of 434.86 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71276054
Molecular FormulaC22H16ClFN6O
Molecular Weight434.86 g/mol
Exact Mass434.11
IUPAC Name2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C22H16ClFN6O/c1-12(28-20-14(10-25)11-27-22(26)29-20)18-9-13-5-4-6-15(23)19(13)21(31)30(18)17-8-3-2-7-16(17)24/h2-9,11-12H,1H3,(H3,26,27,28,29)/t12-/m0/s1
InChIKeyGBMIIXYNJDFKLF-LBPRGKRZSA-N
XLogP4.20
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 71276054) is 2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1F.
What is the InChIKey of 2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is GBMIIXYNJDFKLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H16ClFN6O/c1-12(28-20-14(10-25)11-27-22(26)29-20)18-9-13-5-4-6-15(23)19(13)21(31)30(18)17-8-3-2-7-16(17)24/h2-9,11-12H,1H3,(H3,26,27,28,29)/t12-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 434.86 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71276054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).