7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

C17H25N7O3 — CID 1256930

IUPAC7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CCNC2=NCCC2)n(C)c1=O
InChIInChI=1S/C17H25N7O3/c1-21-14-13(15(25)22(2)17(21)26)24(7-6-19-12-4-3-5-18-12)16(20-14)23-8-10-27-11-9-23/h3-11H2,1-2H3,(H,18,19)
InChIKeySCLBAEKEAMLWLZ-UHFFFAOYSA-N
MW375.43 g/mol
LogP-0.95
Rot. Bonds4

About 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 1256930) has the molecular formula C17H25N7O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID1256930
Molecular FormulaC17H25N7O3
Molecular Weight375.43 g/mol
Exact Mass375.20
IUPAC Name7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CCNC2=NCCC2)n(C)c1=O
InChIInChI=1S/C17H25N7O3/c1-21-14-13(15(25)22(2)17(21)26)24(7-6-19-12-4-3-5-18-12)16(20-14)23-8-10-27-11-9-23/h3-11H2,1-2H3,(H,18,19)
InChIKeySCLBAEKEAMLWLZ-UHFFFAOYSA-N
XLogP-0.95
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (CID 1256930) is 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCOCC3)n2CCNC2=NCCC2)n(C)c1=O.
What is the InChIKey of 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is SCLBAEKEAMLWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O3/c1-21-14-13(15(25)22(2)17(21)26)24(7-6-19-12-4-3-5-18-12)16(20-14)23-8-10-27-11-9-23/h3-11H2,1-2H3,(H,18,19).
What are the key properties of 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 375.43 g/mol, XLogP of -0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 1256930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).