2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one

C19H24N6O4S — CID 135430829

IUPAC2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C19H24N6O4S/c1-3-10-29-15-5-4-13(30(27,28)25-8-6-24(2)7-9-25)11-14(15)17-22-18-16(19(26)23-17)20-12-21-18/h4-5,11-12H,3,6-10H2,1-2H3,(H2,20,21,22,23,26)
InChIKeyXZWLDPKIKIDQTB-UHFFFAOYSA-N
MW432.51 g/mol
LogP1.04
Rot. Bonds6

About 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one

2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one (PubChem CID 135430829) has the molecular formula C19H24N6O4S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
PubChem CID135430829
Molecular FormulaC19H24N6O4S
Molecular Weight432.51 g/mol
Exact Mass432.16
IUPAC Name2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C19H24N6O4S/c1-3-10-29-15-5-4-13(30(27,28)25-8-6-24(2)7-9-25)11-14(15)17-22-18-16(19(26)23-17)20-12-21-18/h4-5,11-12H,3,6-10H2,1-2H3,(H2,20,21,22,23,26)
InChIKeyXZWLDPKIKIDQTB-UHFFFAOYSA-N
XLogP1.04
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
CID 22174721
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139983349
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-3H-purino[9,8-a]pyridin-4-one
CID 135964421
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135515575
2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 142477635
butanedioic acid;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135545942
5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 139983345
1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 135770588
2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 146624436
5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 56838471

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one (CID 135430829) is 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one is CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one?
The InChIKey is XZWLDPKIKIDQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S/c1-3-10-29-15-5-4-13(30(27,28)25-8-6-24(2)7-9-25)11-14(15)17-22-18-16(19(26)23-17)20-12-21-18/h4-5,11-12H,3,6-10H2,1-2H3,(H2,20,21,22,23,26).
What are the key properties of 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one?
2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one has a molecular weight of 432.51 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135430829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).