CID 169174397

C24H33N6O4S- — CID 169174397

IUPAC—
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(/[S-](=O)=N/C(=O)N(C(C)C)C(C)C)ccc3OCC)nc12
InChIInChI=1S/C24H33N6O4S/c1-8-10-18-20-21(29(7)27-18)23(31)26-22(25-20)17-13-16(11-12-19(17)34-9-2)35(33)28-24(32)30(14(3)4)15(5)6/h11-15H,8-10H2,1-7H3,(H,25,26,31)/q-1
InChIKeyCLRHBRDKXKHZKK-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.42
Rot. Bonds8

About CID 169174397

CID 169174397 (PubChem CID 169174397) has the molecular formula C24H33N6O4S- and a molecular weight of 501.63 g/mol.

Molecular Properties

Compound NameCID 169174397
PubChem CID169174397
Molecular FormulaC24H33N6O4S-
Molecular Weight501.63 g/mol
Exact Mass501.23
IUPAC Name—
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(/[S-](=O)=N/C(=O)N(C(C)C)C(C)C)ccc3OCC)nc12
InChIInChI=1S/C24H33N6O4S/c1-8-10-18-20-21(29(7)27-18)23(31)26-22(25-20)17-13-16(11-12-19(17)34-9-2)35(33)28-24(32)30(14(3)4)15(5)6/h11-15H,8-10H2,1-7H3,(H,25,26,31)/q-1
InChIKeyCLRHBRDKXKHZKK-UHFFFAOYSA-N
XLogP4.42
TPSA122.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzamide
CID 136645424
5-[5-(1,2-dihydroxyethyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139032845
propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate
CID 135566614
[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclopropanecarbonyl]azanium
CID 145129184
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
5-(5-aminosulfanyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 166475417
3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid
CID 175339662
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
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
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
5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135862863

Frequently Asked Questions

What is the IUPAC name of CID 169174397?
The IUPAC name of CID 169174397 (CID 169174397) is not available.
What is the SMILES notation for CID 169174397?
The canonical SMILES for CID 169174397 is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(/[S-](=O)=N/C(=O)N(C(C)C)C(C)C)ccc3OCC)nc12.
What is the InChIKey of CID 169174397?
The InChIKey is CLRHBRDKXKHZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N6O4S/c1-8-10-18-20-21(29(7)27-18)23(31)26-22(25-20)17-13-16(11-12-19(17)34-9-2)35(33)28-24(32)30(14(3)4)15(5)6/h11-15H,8-10H2,1-7H3,(H,25,26,31)/q-1.
What are the key properties of CID 169174397?
CID 169174397 has a molecular weight of 501.63 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169174397 is sourced from PubChem (CID 169174397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).