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

C28H35N7O4S — CID 135430996

IUPAC3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1
InChIInChI=1S/C28H35N7O4S/c1-4-17-39-24-11-10-21(40(37,38)34-15-13-33(6-3)14-16-34)18-22(24)27-30-25-23(5-2)35(32-26(25)28(36)31-27)19-20-9-7-8-12-29-20/h7-12,18H,4-6,13-17,19H2,1-3H3,(H,30,31,36)
InChIKeyNIBCDDKWFDEBEP-UHFFFAOYSA-N
MW565.70 g/mol
LogP2.91
Rot. Bonds10

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

3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135430996) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-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-propoxyphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135430996
Molecular FormulaC28H35N7O4S
Molecular Weight565.70 g/mol
Exact Mass565.25
IUPAC Name3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1
InChIInChI=1S/C28H35N7O4S/c1-4-17-39-24-11-10-21(40(37,38)34-15-13-33(6-3)14-16-34)18-22(24)27-30-25-23(5-2)35(32-26(25)28(36)31-27)19-20-9-7-8-12-29-20/h7-12,18H,4-6,13-17,19H2,1-3H3,(H,30,31,36)
InChIKeyNIBCDDKWFDEBEP-UHFFFAOYSA-N
XLogP2.91
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-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-propoxyphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135430996) is 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-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-propoxyphenyl]-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-propoxyphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1.
What is the InChIKey of 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is NIBCDDKWFDEBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-4-17-39-24-11-10-21(40(37,38)34-15-13-33(6-3)14-16-34)18-22(24)27-30-25-23(5-2)35(32-26(25)28(36)31-27)19-20-9-7-8-12-29-20/h7-12,18H,4-6,13-17,19H2,1-3H3,(H,30,31,36).
What are the key properties of 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 565.70 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135430996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).