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

C19H29N7O3 — CID 1256927

IUPAC1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CCNC2=NCCCCC2)n(C)c1=O
InChIInChI=1S/C19H29N7O3/c1-23-16-15(17(27)24(2)19(23)28)26(18(22-16)25-10-12-29-13-11-25)9-8-21-14-6-4-3-5-7-20-14/h3-13H2,1-2H3,(H,20,21)
InChIKeyNXGZPRNYVOUPMD-UHFFFAOYSA-N
MW403.49 g/mol
LogP-0.17
Rot. Bonds4

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

1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione (PubChem CID 1256927) has the molecular formula C19H29N7O3 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione
PubChem CID1256927
Molecular FormulaC19H29N7O3
Molecular Weight403.49 g/mol
Exact Mass403.23
IUPAC Name1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CCNC2=NCCCCC2)n(C)c1=O
InChIInChI=1S/C19H29N7O3/c1-23-16-15(17(27)24(2)19(23)28)26(18(22-16)25-10-12-29-13-11-25)9-8-21-14-6-4-3-5-7-20-14/h3-13H2,1-2H3,(H,20,21)
InChIKeyNXGZPRNYVOUPMD-UHFFFAOYSA-N
XLogP-0.17
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione (CID 1256927) is 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCOCC3)n2CCNC2=NCCCCC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione?
The InChIKey is NXGZPRNYVOUPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O3/c1-23-16-15(17(27)24(2)19(23)28)26(18(22-16)25-10-12-29-13-11-25)9-8-21-14-6-4-3-5-7-20-14/h3-13H2,1-2H3,(H,20,21).
What are the key properties of 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione?
1,3-dimethyl-8-morpholin-4-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione has a molecular weight of 403.49 g/mol, XLogP of -0.17, 4 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-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione is sourced from PubChem (CID 1256927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).