3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

C27H34N8O5S — CID 135456180

IUPAC3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1Cc1ccccn1
InChIInChI=1S/C27H34N8O5S/c1-4-22-23-24(32-35(22)18-19-8-6-7-9-28-19)26(36)31-25(30-23)21-16-20(17-29-27(21)40-15-14-39-3)41(37,38)34-12-10-33(5-2)11-13-34/h6-9,16-17H,4-5,10-15,18H2,1-3H3,(H,30,31,36)
InChIKeyQDPNAMRLQRQPMR-UHFFFAOYSA-N
MW582.69 g/mol
LogP1.54
Rot. Bonds11

About 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135456180) has the molecular formula C27H34N8O5S and a molecular weight of 582.69 g/mol. Its IUPAC name is 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135456180
Molecular FormulaC27H34N8O5S
Molecular Weight582.69 g/mol
Exact Mass582.24
IUPAC Name3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1Cc1ccccn1
InChIInChI=1S/C27H34N8O5S/c1-4-22-23-24(32-35(22)18-19-8-6-7-9-28-19)26(36)31-25(30-23)21-16-20(17-29-27(21)40-15-14-39-3)41(37,38)34-12-10-33(5-2)11-13-34/h6-9,16-17H,4-5,10-15,18H2,1-3H3,(H,30,31,36)
InChIKeyQDPNAMRLQRQPMR-UHFFFAOYSA-N
XLogP1.54
TPSA148.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135456180) is 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1Cc1ccccn1.
What is the InChIKey of 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is QDPNAMRLQRQPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O5S/c1-4-22-23-24(32-35(22)18-19-8-6-7-9-28-19)26(36)31-25(30-23)21-16-20(17-29-27(21)40-15-14-39-3)41(37,38)34-12-10-33(5-2)11-13-34/h6-9,16-17H,4-5,10-15,18H2,1-3H3,(H,30,31,36).
What are the key properties of 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 582.69 g/mol, XLogP of 1.54, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)-3-pyridinyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135456180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).