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

C22H15ClF2N6O — CID 71276037

IUPAC2-amino-4-[[(1S)-1-[8-chloro-2-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C22H15ClF2N6O/c1-11(29-20-13(9-26)10-28-22(27)30-20)18-7-12-3-2-4-15(23)19(12)21(32)31(18)17-6-5-14(24)8-16(17)25/h2-8,10-11H,1H3,(H3,27,28,29,30)/t11-/m0/s1
InChIKeyMZNJPTHAPVLWHE-NSHDSACASA-N
MW452.85 g/mol
LogP4.34
Rot. Bonds4

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

2-amino-4-[[(1S)-1-[8-chloro-2-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71276037) has the molecular formula C22H15ClF2N6O and a molecular weight of 452.85 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[8-chloro-2-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[8-chloro-2-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71276037
Molecular FormulaC22H15ClF2N6O
Molecular Weight452.85 g/mol
Exact Mass452.10
IUPAC Name2-amino-4-[[(1S)-1-[8-chloro-2-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C22H15ClF2N6O/c1-11(29-20-13(9-26)10-28-22(27)30-20)18-7-12-3-2-4-15(23)19(12)21(32)31(18)17-6-5-14(24)8-16(17)25/h2-8,10-11H,1H3,(H3,27,28,29,30)/t11-/m0/s1
InChIKeyMZNJPTHAPVLWHE-NSHDSACASA-N
XLogP4.34
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.34
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-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[8-chloro-2-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 71276037) is 2-amino-4-[[(1S)-1-[8-chloro-2-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[8-chloro-2-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[8-chloro-2-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1F.
What is the InChIKey of 2-amino-4-[[(1S)-1-[8-chloro-2-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is MZNJPTHAPVLWHE-NSHDSACASA-N. The full InChI is InChI=1S/C22H15ClF2N6O/c1-11(29-20-13(9-26)10-28-22(27)30-20)18-7-12-3-2-4-15(23)19(12)21(32)31(18)17-6-5-14(24)8-16(17)25/h2-8,10-11H,1H3,(H3,27,28,29,30)/t11-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[8-chloro-2-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[8-chloro-2-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 452.85 g/mol, XLogP of 4.34, 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-(2,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71276037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).