3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one

C19H20FN5O — CID 58008579

IUPAC3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3nc(N)ncc3F)n(C3CC3)c(=O)c12
InChIInChI=1S/C19H20FN5O/c1-10-4-3-5-12-8-15(25(13-6-7-13)18(26)16(10)12)11(2)23-17-14(20)9-22-19(21)24-17/h3-5,8-9,11,13H,6-7H2,1-2H3,(H3,21,22,23,24)/t11-/m0/s1
InChIKeyRNMQTIXMUZUZOE-NSHDSACASA-N
MW353.40 g/mol
LogP3.33
Rot. Bonds4

About 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one

3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one (PubChem CID 58008579) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one
PubChem CID58008579
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3nc(N)ncc3F)n(C3CC3)c(=O)c12
InChIInChI=1S/C19H20FN5O/c1-10-4-3-5-12-8-15(25(13-6-7-13)18(26)16(10)12)11(2)23-17-14(20)9-22-19(21)24-17/h3-5,8-9,11,13H,6-7H2,1-2H3,(H3,21,22,23,24)/t11-/m0/s1
InChIKeyRNMQTIXMUZUZOE-NSHDSACASA-N
XLogP3.33
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.33
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-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one (CID 58008579) is 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one is Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3F)n(C3CC3)c(=O)c12.
What is the InChIKey of 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
The InChIKey is RNMQTIXMUZUZOE-NSHDSACASA-N. The full InChI is InChI=1S/C19H20FN5O/c1-10-4-3-5-12-8-15(25(13-6-7-13)18(26)16(10)12)11(2)23-17-14(20)9-22-19(21)24-17/h3-5,8-9,11,13H,6-7H2,1-2H3,(H3,21,22,23,24)/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one has a molecular weight of 353.40 g/mol, XLogP of 3.33, 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-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).