3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

C22H20ClN5O — CID 58008735

IUPAC3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3nc(N)ncc3Cl)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H20ClN5O/c1-13-7-6-8-15-11-18(14(2)26-20-17(23)12-25-22(24)27-20)28(21(29)19(13)15)16-9-4-3-5-10-16/h3-12,14H,1-2H3,(H3,24,25,26,27)/t14-/m0/s1
InChIKeyNHPUSQZCTRCFKS-AWEZNQCLSA-N
MW405.89 g/mol
LogP4.50
Rot. Bonds4

About 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 58008735) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID58008735
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3nc(N)ncc3Cl)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H20ClN5O/c1-13-7-6-8-15-11-18(14(2)26-20-17(23)12-25-22(24)27-20)28(21(29)19(13)15)16-9-4-3-5-10-16/h3-12,14H,1-2H3,(H3,24,25,26,27)/t14-/m0/s1
InChIKeyNHPUSQZCTRCFKS-AWEZNQCLSA-N
XLogP4.50
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (CID 58008735) is 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3Cl)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is NHPUSQZCTRCFKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-13-7-6-8-15-11-18(14(2)26-20-17(23)12-25-22(24)27-20)28(21(29)19(13)15)16-9-4-3-5-10-16/h3-12,14H,1-2H3,(H3,24,25,26,27)/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 405.89 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 58008735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).