2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C20H20N6O — CID 50906131

IUPAC2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C20H20N6O/c1-11-4-3-5-13-8-15(26(14-6-7-14)20(27)16(11)13)12(2)25-19-17-18(22-9-21-17)23-10-24-19/h3-5,8-10,12,14H,6-7H2,1-2H3,(H2,21,22,23,24,25)/t12-/m0/s1
InChIKeyXKHASMAALGBCSO-LBPRGKRZSA-N
MW360.42 g/mol
LogP3.48
Rot. Bonds4

About 2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 50906131) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID50906131
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C20H20N6O/c1-11-4-3-5-13-8-15(26(14-6-7-14)20(27)16(11)13)12(2)25-19-17-18(22-9-21-17)23-10-24-19/h3-5,8-10,12,14H,6-7H2,1-2H3,(H2,21,22,23,24,25)/t12-/m0/s1
InChIKeyXKHASMAALGBCSO-LBPRGKRZSA-N
XLogP3.48
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 50906131) is 2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(C3CC3)c(=O)c12.
What is the InChIKey of 2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is XKHASMAALGBCSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N6O/c1-11-4-3-5-13-8-15(26(14-6-7-14)20(27)16(11)13)12(2)25-19-17-18(22-9-21-17)23-10-24-19/h3-5,8-10,12,14H,6-7H2,1-2H3,(H2,21,22,23,24,25)/t12-/m0/s1.
What are the key properties of 2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 360.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 50906131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).