1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione

C21H27N9O3 — CID 10411600

IUPAC1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione
SMILESCn1c(=O)c2c(nc3n2CCC(=O)N3CCCN2CCN(c3ncccn3)CC2)n(C)c1=O
InChIInChI=1S/C21H27N9O3/c1-25-17-16(18(32)26(2)21(25)33)30-10-5-15(31)29(20(30)24-17)9-4-8-27-11-13-28(14-12-27)19-22-6-3-7-23-19/h3,6-7H,4-5,8-14H2,1-2H3
InChIKeyCFMSLLBHTULPBX-UHFFFAOYSA-N
MW453.51 g/mol
LogP-0.83
Rot. Bonds5

About 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione

1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione (PubChem CID 10411600) has the molecular formula C21H27N9O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione
PubChem CID10411600
Molecular FormulaC21H27N9O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Name1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione
SMILESCn1c(=O)c2c(nc3n2CCC(=O)N3CCCN2CCN(c3ncccn3)CC2)n(C)c1=O
InChIInChI=1S/C21H27N9O3/c1-25-17-16(18(32)26(2)21(25)33)30-10-5-15(31)29(20(30)24-17)9-4-8-27-11-13-28(14-12-27)19-22-6-3-7-23-19/h3,6-7H,4-5,8-14H2,1-2H3
InChIKeyCFMSLLBHTULPBX-UHFFFAOYSA-N
XLogP-0.83
TPSA114.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 5-0.83
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]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione?
The IUPAC name of 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione (CID 10411600) is 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione.
What is the SMILES notation for 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione?
The canonical SMILES for 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione is Cn1c(=O)c2c(nc3n2CCC(=O)N3CCCN2CCN(c3ncccn3)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione?
The InChIKey is CFMSLLBHTULPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O3/c1-25-17-16(18(32)26(2)21(25)33)30-10-5-15(31)29(20(30)24-17)9-4-8-27-11-13-28(14-12-27)19-22-6-3-7-23-19/h3,6-7H,4-5,8-14H2,1-2H3.
What are the key properties of 1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione?
1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione has a molecular weight of 453.51 g/mol, XLogP of -0.83, 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]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione is sourced from PubChem (CID 10411600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).