1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione

C17H25N7O3 — CID 1497428

IUPAC1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(N3CCN(C(=O)CN4CCCC4)CC3)nc2n(C)c1=O
InChIInChI=1S/C17H25N7O3/c1-20-14-13(15(26)21(2)17(20)27)18-16(19-14)24-9-7-23(8-10-24)12(25)11-22-5-3-4-6-22/h3-11H2,1-2H3,(H,18,19)
InChIKeyVXOXBIXHIPNFPB-UHFFFAOYSA-N
MW375.43 g/mol
LogP-1.30
Rot. Bonds3

About 1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione

1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione (PubChem CID 1497428) has the molecular formula C17H25N7O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione
PubChem CID1497428
Molecular FormulaC17H25N7O3
Molecular Weight375.43 g/mol
Exact Mass375.20
IUPAC Name1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(N3CCN(C(=O)CN4CCCC4)CC3)nc2n(C)c1=O
InChIInChI=1S/C17H25N7O3/c1-20-14-13(15(26)21(2)17(20)27)18-16(19-14)24-9-7-23(8-10-24)12(25)11-22-5-3-4-6-22/h3-11H2,1-2H3,(H,18,19)
InChIKeyVXOXBIXHIPNFPB-UHFFFAOYSA-N
XLogP-1.30
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione (CID 1497428) is 1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(N3CCN(C(=O)CN4CCCC4)CC3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione?
The InChIKey is VXOXBIXHIPNFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O3/c1-20-14-13(15(26)21(2)17(20)27)18-16(19-14)24-9-7-23(8-10-24)12(25)11-22-5-3-4-6-22/h3-11H2,1-2H3,(H,18,19).
What are the key properties of 1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione has a molecular weight of 375.43 g/mol, XLogP of -1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 1497428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).