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

C18H27N7O3 — CID 580593

IUPAC7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCC2)n(C)c1=O
InChIInChI=1S/C18H27N7O3/c1-22-15-14(16(26)23(2)18(22)27)25(8-4-7-20-13-5-3-6-19-13)17(21-15)24-9-11-28-12-10-24/h3-12H2,1-2H3,(H,19,20)
InChIKeyUIPHJQCKAPPNKE-UHFFFAOYSA-N
MW389.46 g/mol
LogP-0.56
Rot. Bonds5

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

7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 580593) has the molecular formula C18H27N7O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID580593
Molecular FormulaC18H27N7O3
Molecular Weight389.46 g/mol
Exact Mass389.22
IUPAC Name7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCC2)n(C)c1=O
InChIInChI=1S/C18H27N7O3/c1-22-15-14(16(26)23(2)18(22)27)25(8-4-7-20-13-5-3-6-19-13)17(21-15)24-9-11-28-12-10-24/h3-12H2,1-2H3,(H,19,20)
InChIKeyUIPHJQCKAPPNKE-UHFFFAOYSA-N
XLogP-0.56
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (CID 580593) is 7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCC2)n(C)c1=O.
What is the InChIKey of 7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is UIPHJQCKAPPNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O3/c1-22-15-14(16(26)23(2)18(22)27)25(8-4-7-20-13-5-3-6-19-13)17(21-15)24-9-11-28-12-10-24/h3-12H2,1-2H3,(H,19,20).
What are the key properties of 7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 389.46 g/mol, XLogP of -0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 580593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).