N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine

C24H28ClN7O — CID 68749000

IUPACN-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(C)N1CCC(Oc2nc([C@H](C)Nc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)CC1
InChIInChI=1S/C24H28ClN7O/c1-14(2)32-9-7-17(8-10-32)33-24-20-16(5-4-6-18(20)25)11-19(31-24)15(3)30-23-21-22(27-12-26-21)28-13-29-23/h4-6,11-15,17H,7-10H2,1-3H3,(H2,26,27,28,29,30)/t15-/m0/s1
InChIKeyKNVLDQJMNQEDRX-HNNXBMFYSA-N
MW465.99 g/mol
LogP4.98
Rot. Bonds6

About N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 68749000) has the molecular formula C24H28ClN7O and a molecular weight of 465.99 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID68749000
Molecular FormulaC24H28ClN7O
Molecular Weight465.99 g/mol
Exact Mass465.20
IUPAC NameN-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(C)N1CCC(Oc2nc([C@H](C)Nc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)CC1
InChIInChI=1S/C24H28ClN7O/c1-14(2)32-9-7-17(8-10-32)33-24-20-16(5-4-6-18(20)25)11-19(31-24)15(3)30-23-21-22(27-12-26-21)28-13-29-23/h4-6,11-15,17H,7-10H2,1-3H3,(H2,26,27,28,29,30)/t15-/m0/s1
InChIKeyKNVLDQJMNQEDRX-HNNXBMFYSA-N
XLogP4.98
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 68749000) is N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine is CC(C)N1CCC(Oc2nc([C@H](C)Nc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)CC1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is KNVLDQJMNQEDRX-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28ClN7O/c1-14(2)32-9-7-17(8-10-32)33-24-20-16(5-4-6-18(20)25)11-19(31-24)15(3)30-23-21-22(27-12-26-21)28-13-29-23/h4-6,11-15,17H,7-10H2,1-3H3,(H2,26,27,28,29,30)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 465.99 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 68749000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).