[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone

C20H16ClF2N7O — CID 69097640

IUPAC[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CC(F)(F)C2)n1
InChIInChI=1S/C20H16ClF2N7O/c1-10(28-18-16-17(25-8-24-16)26-9-27-18)13-5-11-3-2-4-12(21)14(11)15(29-13)19(31)30-6-20(22,23)7-30/h2-5,8-10H,6-7H2,1H3,(H2,24,25,26,27,28)/t10-/m0/s1
InChIKeyXZOGTMIFJNILRK-JTQLQIEISA-N
MW443.85 g/mol
LogP3.82
Rot. Bonds4

About [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone

[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 69097640) has the molecular formula C20H16ClF2N7O and a molecular weight of 443.85 g/mol. Its IUPAC name is [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID69097640
Molecular FormulaC20H16ClF2N7O
Molecular Weight443.85 g/mol
Exact Mass443.11
IUPAC Name[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CC(F)(F)C2)n1
InChIInChI=1S/C20H16ClF2N7O/c1-10(28-18-16-17(25-8-24-16)26-9-27-18)13-5-11-3-2-4-12(21)14(11)15(29-13)19(31)30-6-20(22,23)7-30/h2-5,8-10H,6-7H2,1H3,(H2,24,25,26,27,28)/t10-/m0/s1
InChIKeyXZOGTMIFJNILRK-JTQLQIEISA-N
XLogP3.82
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 69097640) is [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CC(F)(F)C2)n1.
What is the InChIKey of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is XZOGTMIFJNILRK-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16ClF2N7O/c1-10(28-18-16-17(25-8-24-16)26-9-27-18)13-5-11-3-2-4-12(21)14(11)15(29-13)19(31)30-6-20(22,23)7-30/h2-5,8-10H,6-7H2,1H3,(H2,24,25,26,27,28)/t10-/m0/s1.
What are the key properties of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 443.85 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 69097640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).