1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione

C20H31N7O3 — CID 2965266

IUPAC1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCCCC2)n(C)c1=O
InChIInChI=1S/C20H31N7O3/c1-24-17-16(18(28)25(2)20(24)29)27(19(23-17)26-11-13-30-14-12-26)10-6-9-22-15-7-4-3-5-8-21-15/h3-14H2,1-2H3,(H,21,22)
InChIKeyGKOUOKFPGRUDDS-UHFFFAOYSA-N
MW417.51 g/mol
LogP0.22
Rot. Bonds5

About 1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione

1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione (PubChem CID 2965266) has the molecular formula C20H31N7O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione
PubChem CID2965266
Molecular FormulaC20H31N7O3
Molecular Weight417.51 g/mol
Exact Mass417.25
IUPAC Name1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCCCC2)n(C)c1=O
InChIInChI=1S/C20H31N7O3/c1-24-17-16(18(28)25(2)20(24)29)27(19(23-17)26-11-13-30-14-12-26)10-6-9-22-15-7-4-3-5-8-21-15/h3-14H2,1-2H3,(H,21,22)
InChIKeyGKOUOKFPGRUDDS-UHFFFAOYSA-N
XLogP0.22
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione (CID 2965266) is 1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCCCC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione?
The InChIKey is GKOUOKFPGRUDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O3/c1-24-17-16(18(28)25(2)20(24)29)27(19(23-17)26-11-13-30-14-12-26)10-6-9-22-15-7-4-3-5-8-21-15/h3-14H2,1-2H3,(H,21,22).
What are the key properties of 1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione?
1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione has a molecular weight of 417.51 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-morpholin-4-yl-7-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]purine-2,6-dione is sourced from PubChem (CID 2965266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).