[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone

C26H28ClN7O3 — CID 69097735

IUPAC[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C26H28ClN7O3/c1-16(31-24-23-25(29-14-28-24)34(15-30-23)20-7-2-3-10-37-20)19-13-17-5-4-6-18(27)21(17)22(32-19)26(35)33-8-11-36-12-9-33/h4-6,13-16,20H,2-3,7-12H2,1H3,(H,28,29,31)/t16-,20?/m0/s1
InChIKeyPOOZVCBZZFKEOJ-DJZRFWRSSA-N
MW522.01 g/mol
LogP4.37
Rot. Bonds5

About [8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone

[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (PubChem CID 69097735) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is [8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
PubChem CID69097735
Molecular FormulaC26H28ClN7O3
Molecular Weight522.01 g/mol
Exact Mass521.19
IUPAC Name[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C26H28ClN7O3/c1-16(31-24-23-25(29-14-28-24)34(15-30-23)20-7-2-3-10-37-20)19-13-17-5-4-6-18(27)21(17)22(32-19)26(35)33-8-11-36-12-9-33/h4-6,13-16,20H,2-3,7-12H2,1H3,(H,28,29,31)/t16-,20?/m0/s1
InChIKeyPOOZVCBZZFKEOJ-DJZRFWRSSA-N
XLogP4.37
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (CID 69097735) is [8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1.
What is the InChIKey of [8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is POOZVCBZZFKEOJ-DJZRFWRSSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c1-16(31-24-23-25(29-14-28-24)34(15-30-23)20-7-2-3-10-37-20)19-13-17-5-4-6-18(27)21(17)22(32-19)26(35)33-8-11-36-12-9-33/h4-6,13-16,20H,2-3,7-12H2,1H3,(H,28,29,31)/t16-,20?/m0/s1.
What are the key properties of [8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 522.01 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 69097735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).