1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C21H29N9O2 — CID 10071897

IUPAC1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3CCCN2CCN(c3ncccn3)CC2)n(C)c1=O
InChIInChI=1S/C21H29N9O2/c1-25-17-16(18(31)26(2)21(25)32)30-11-5-10-29(20(30)24-17)9-4-8-27-12-14-28(15-13-27)19-22-6-3-7-23-19/h3,6-7H,4-5,8-15H2,1-2H3
InChIKeyUTPFSMLBFNJIFG-UHFFFAOYSA-N
MW439.52 g/mol
LogP-0.35
Rot. Bonds5

About 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 10071897) has the molecular formula C21H29N9O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID10071897
Molecular FormulaC21H29N9O2
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Name1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3CCCN2CCN(c3ncccn3)CC2)n(C)c1=O
InChIInChI=1S/C21H29N9O2/c1-25-17-16(18(31)26(2)21(25)32)30-11-5-10-29(20(30)24-17)9-4-8-27-12-14-28(15-13-27)19-22-6-3-7-23-19/h3,6-7H,4-5,8-15H2,1-2H3
InChIKeyUTPFSMLBFNJIFG-UHFFFAOYSA-N
XLogP-0.35
TPSA97.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 10071897) is 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3n2CCCN3CCCN2CCN(c3ncccn3)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is UTPFSMLBFNJIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O2/c1-25-17-16(18(31)26(2)21(25)32)30-11-5-10-29(20(30)24-17)9-4-8-27-12-14-28(15-13-27)19-22-6-3-7-23-19/h3,6-7H,4-5,8-15H2,1-2H3.
What are the key properties of 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 439.52 g/mol, XLogP of -0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 10071897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).