1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C27H36N8O4S — CID 135507359

IUPAC1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(CCC)nn(Cc3nccn3C)c2c(=O)[nH]1
InChIInChI=1S/C27H36N8O4S/c1-5-7-21-24-25(35(31-21)18-23-28-10-11-33(23)4)27(36)30-26(29-24)20-17-19(8-9-22(20)39-16-6-2)40(37,38)34-14-12-32(3)13-15-34/h8-11,17H,5-7,12-16,18H2,1-4H3,(H,29,30,36)
InChIKeyDRIPPBPKPZJMRK-UHFFFAOYSA-N
MW568.70 g/mol
LogP2.25
Rot. Bonds10

About 1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135507359) has the molecular formula C27H36N8O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135507359
Molecular FormulaC27H36N8O4S
Molecular Weight568.70 g/mol
Exact Mass568.26
IUPAC Name1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(CCC)nn(Cc3nccn3C)c2c(=O)[nH]1
InChIInChI=1S/C27H36N8O4S/c1-5-7-21-24-25(35(31-21)18-23-28-10-11-33(23)4)27(36)30-26(29-24)20-17-19(8-9-22(20)39-16-6-2)40(37,38)34-14-12-32(3)13-15-34/h8-11,17H,5-7,12-16,18H2,1-4H3,(H,29,30,36)
InChIKeyDRIPPBPKPZJMRK-UHFFFAOYSA-N
XLogP2.25
TPSA131.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135507359) is 1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(CCC)nn(Cc3nccn3C)c2c(=O)[nH]1.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is DRIPPBPKPZJMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O4S/c1-5-7-21-24-25(35(31-21)18-23-28-10-11-33(23)4)27(36)30-26(29-24)20-17-19(8-9-22(20)39-16-6-2)40(37,38)34-14-12-32(3)13-15-34/h8-11,17H,5-7,12-16,18H2,1-4H3,(H,29,30,36).
What are the key properties of 1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 568.70 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135507359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).