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

C21H18ClF2N7O — CID 69097638

IUPAC[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CCC(F)(F)C2)n1
InChIInChI=1S/C21H18ClF2N7O/c1-11(29-19-17-18(26-9-25-17)27-10-28-19)14-7-12-3-2-4-13(22)15(12)16(30-14)20(32)31-6-5-21(23,24)8-31/h2-4,7,9-11H,5-6,8H2,1H3,(H2,25,26,27,28,29)/t11-/m0/s1
InChIKeyBDMMIQKQJNARMQ-NSHDSACASA-N
MW457.87 g/mol
LogP4.21
Rot. Bonds4

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

[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 69097638) has the molecular formula C21H18ClF2N7O and a molecular weight of 457.87 g/mol. Its IUPAC name is [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID69097638
Molecular FormulaC21H18ClF2N7O
Molecular Weight457.87 g/mol
Exact Mass457.12
IUPAC Name[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CCC(F)(F)C2)n1
InChIInChI=1S/C21H18ClF2N7O/c1-11(29-19-17-18(26-9-25-17)27-10-28-19)14-7-12-3-2-4-13(22)15(12)16(30-14)20(32)31-6-5-21(23,24)8-31/h2-4,7,9-11H,5-6,8H2,1H3,(H2,25,26,27,28,29)/t11-/m0/s1
InChIKeyBDMMIQKQJNARMQ-NSHDSACASA-N
XLogP4.21
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 54.21
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-difluoropyrrolidin-1-yl)methanone?
The IUPAC name of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (CID 69097638) is [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CCC(F)(F)C2)n1.
What is the InChIKey of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is BDMMIQKQJNARMQ-NSHDSACASA-N. The full InChI is InChI=1S/C21H18ClF2N7O/c1-11(29-19-17-18(26-9-25-17)27-10-28-19)14-7-12-3-2-4-13(22)15(12)16(30-14)20(32)31-6-5-21(23,24)8-31/h2-4,7,9-11H,5-6,8H2,1H3,(H2,25,26,27,28,29)/t11-/m0/s1.
What are the key properties of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 457.87 g/mol, XLogP of 4.21, 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-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 69097638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).