CID 140797496

C26H26N7OS+ — CID 140797496

IUPAC—
SMILESCN1CCN(c2ccc(-c3cnc4c(-c5ccc([SH+](N)=O)c6ccccc56)cnn4c3)cn2)CC1
InChIInChI=1S/C26H25N7OS/c1-31-10-12-32(13-11-31)25-9-6-18(14-28-25)19-15-29-26-23(16-30-33(26)17-19)21-7-8-24(35(27)34)22-5-3-2-4-20(21)22/h2-9,14-17H,10-13H2,1H3,(H2,27,34)/p+1
InChIKeyIQEGKYIOAXQPIT-UHFFFAOYSA-O
MW484.61 g/mol
LogP3.29
Rot. Bonds4

About CID 140797496

CID 140797496 (PubChem CID 140797496) has the molecular formula C26H26N7OS+ and a molecular weight of 484.61 g/mol.

Molecular Properties

Compound NameCID 140797496
PubChem CID140797496
Molecular FormulaC26H26N7OS+
Molecular Weight484.61 g/mol
Exact Mass484.19
IUPAC Name—
SMILESCN1CCN(c2ccc(-c3cnc4c(-c5ccc([SH+](N)=O)c6ccccc56)cnn4c3)cn2)CC1
InChIInChI=1S/C26H25N7OS/c1-31-10-12-32(13-11-31)25-9-6-18(14-28-25)19-15-29-26-23(16-30-33(26)17-19)21-7-8-24(35(27)34)22-5-3-2-4-20(21)22/h2-9,14-17H,10-13H2,1H3,(H2,27,34)/p+1
InChIKeyIQEGKYIOAXQPIT-UHFFFAOYSA-O
XLogP3.29
TPSA92.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 162317828
CID 162317828
4-[6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 118894215
3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
CID 161179367
2-deuterio-4-[6-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-[6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 157064584
4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 118894238
4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
CID 118664815
ethane;formaldehyde;methanamine;3-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]oxetan-3-amine
CID 157036622
CID 162309407
CID 162309407
5-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;5-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 159256004
4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-amine
CID 141132498
S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
CID 163291474
3-bromo-6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine;6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 159614326

Frequently Asked Questions

What is the IUPAC name of CID 140797496?
The IUPAC name of CID 140797496 (CID 140797496) is not available.
What is the SMILES notation for CID 140797496?
The canonical SMILES for CID 140797496 is CN1CCN(c2ccc(-c3cnc4c(-c5ccc([SH+](N)=O)c6ccccc56)cnn4c3)cn2)CC1.
What is the InChIKey of CID 140797496?
The InChIKey is IQEGKYIOAXQPIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N7OS/c1-31-10-12-32(13-11-31)25-9-6-18(14-28-25)19-15-29-26-23(16-30-33(26)17-19)21-7-8-24(35(27)34)22-5-3-2-4-20(21)22/h2-9,14-17H,10-13H2,1H3,(H2,27,34)/p+1.
What are the key properties of CID 140797496?
CID 140797496 has a molecular weight of 484.61 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140797496 is sourced from PubChem (CID 140797496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).