6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C30H38N6O5S — CID 135529072

IUPAC6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCn1nc(COCc2ccccc2)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OC(C)C)nc21
InChIInChI=1S/C30H38N6O5S/c1-5-13-36-29-27(25(33-36)20-40-19-22-9-7-6-8-10-22)30(37)32-28(31-29)24-18-23(11-12-26(24)41-21(2)3)42(38,39)35-16-14-34(4)15-17-35/h6-12,18,21H,5,13-17,19-20H2,1-4H3,(H,31,32,37)
InChIKeyYEBAWIWGGJARER-UHFFFAOYSA-N
MW594.74 g/mol
LogP3.64
Rot. Bonds11

About 6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135529072) has the molecular formula C30H38N6O5S and a molecular weight of 594.74 g/mol. Its IUPAC name is 6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135529072
Molecular FormulaC30H38N6O5S
Molecular Weight594.74 g/mol
Exact Mass594.26
IUPAC Name6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCn1nc(COCc2ccccc2)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OC(C)C)nc21
InChIInChI=1S/C30H38N6O5S/c1-5-13-36-29-27(25(33-36)20-40-19-22-9-7-6-8-10-22)30(37)32-28(31-29)24-18-23(11-12-26(24)41-21(2)3)42(38,39)35-16-14-34(4)15-17-35/h6-12,18,21H,5,13-17,19-20H2,1-4H3,(H,31,32,37)
InChIKeyYEBAWIWGGJARER-UHFFFAOYSA-N
XLogP3.64
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

6-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-1-ethyl-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135850605
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;2-hydroxypropanoic acid
CID 135474472
8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
CID 22174721
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
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
1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155668784
1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-ylphenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;molecular hydrogen
CID 145317659
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135740120
2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
CID 135430829

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135529072) is 6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCn1nc(COCc2ccccc2)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OC(C)C)nc21.
What is the InChIKey of 6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YEBAWIWGGJARER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5S/c1-5-13-36-29-27(25(33-36)20-40-19-22-9-7-6-8-10-22)30(37)32-28(31-29)24-18-23(11-12-26(24)41-21(2)3)42(38,39)35-16-14-34(4)15-17-35/h6-12,18,21H,5,13-17,19-20H2,1-4H3,(H,31,32,37).
What are the key properties of 6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 594.74 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propan-2-yloxyphenyl]-3-(phenylmethoxymethyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135529072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).