1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione

C32H38N6O6S — CID 44533036

IUPAC1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIInChI=1S/C32H38N6O6S/c1-43-25-9-7-24(8-10-25)19-36-28-29(37(20-22-3-4-22)32(40)38(30(28)39)21-23-5-6-23)33-31(36)34-15-17-35(18-16-34)45(41,42)27-13-11-26(44-2)12-14-27/h7-14,22-23H,3-6,15-21H2,1-2H3
InChIKeyCDDVODYOTNUTCO-UHFFFAOYSA-N
MW634.76 g/mol
LogP2.76
Rot. Bonds11

About 1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione

1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione (PubChem CID 44533036) has the molecular formula C32H38N6O6S and a molecular weight of 634.76 g/mol. Its IUPAC name is 1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione
PubChem CID44533036
Molecular FormulaC32H38N6O6S
Molecular Weight634.76 g/mol
Exact Mass634.26
IUPAC Name1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIInChI=1S/C32H38N6O6S/c1-43-25-9-7-24(8-10-25)19-36-28-29(37(20-22-3-4-22)32(40)38(30(28)39)21-23-5-6-23)33-31(36)34-15-17-35(18-16-34)45(41,42)27-13-11-26(44-2)12-14-27/h7-14,22-23H,3-6,15-21H2,1-2H3
InChIKeyCDDVODYOTNUTCO-UHFFFAOYSA-N
XLogP2.76
TPSA120.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 3816623
6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757163
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
4-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 71781099
1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 155977207
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
2-(cyclopropylmethylamino)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678690
(3R)-1-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2119966
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione?
The IUPAC name of 1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione (CID 44533036) is 1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione.
What is the SMILES notation for 1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione?
The canonical SMILES for 1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione is COc1ccc(Cn2c(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1.
What is the InChIKey of 1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione?
The InChIKey is CDDVODYOTNUTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O6S/c1-43-25-9-7-24(8-10-25)19-36-28-29(37(20-22-3-4-22)32(40)38(30(28)39)21-23-5-6-23)33-31(36)34-15-17-35(18-16-34)45(41,42)27-13-11-26(44-2)12-14-27/h7-14,22-23H,3-6,15-21H2,1-2H3.
What are the key properties of 1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione?
1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione has a molecular weight of 634.76 g/mol, XLogP of 2.76, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 44533036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).