8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one

C20H16ClN7O — CID 90064115

IUPAC8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1cn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H16ClN7O/c1-12(26-19-16-18(23-10-22-16)24-11-25-19)15-9-27-8-7-14(21)17(27)20(29)28(15)13-5-3-2-4-6-13/h2-12H,1H3,(H2,22,23,24,25,26)
InChIKeyQACQSCNRETWPRC-UHFFFAOYSA-N
MW405.85 g/mol
LogP3.58
Rot. Bonds4

About 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one

8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 90064115) has the molecular formula C20H16ClN7O and a molecular weight of 405.85 g/mol. Its IUPAC name is 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one
PubChem CID90064115
Molecular FormulaC20H16ClN7O
Molecular Weight405.85 g/mol
Exact Mass405.11
IUPAC Name8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1cn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H16ClN7O/c1-12(26-19-16-18(23-10-22-16)24-11-25-19)15-9-27-8-7-14(21)17(27)20(29)28(15)13-5-3-2-4-6-13/h2-12H,1H3,(H2,22,23,24,25,26)
InChIKeyQACQSCNRETWPRC-UHFFFAOYSA-N
XLogP3.58
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one (CID 90064115) is 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one is CC(Nc1ncnc2nc[nH]c12)c1cn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is QACQSCNRETWPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O/c1-12(26-19-16-18(23-10-22-16)24-11-25-19)15-9-27-8-7-14(21)17(27)20(29)28(15)13-5-3-2-4-6-13/h2-12H,1H3,(H2,22,23,24,25,26).
What are the key properties of 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one?
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 405.85 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 90064115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).