CID 162309407

C31H33N5O4S — CID 162309407

IUPAC—
SMILESN.O=[SH+]([O-])c1ccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCCC6)COC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C31H30N4O4S.H3N/c36-40(37)29-13-12-26(25-6-2-3-7-27(25)29)28-17-33-35-18-23(16-32-30(28)35)22-8-10-24(11-9-22)39-31(20-38-21-31)19-34-14-4-1-5-15-34;/h2-3,6-13,16-18,40H,1,4-5,14-15,19-21H2;1H3
InChIKeyPZGXXVJTNMBKGN-UHFFFAOYSA-N
MW571.70 g/mol
LogP5.20
Rot. Bonds7

About CID 162309407

CID 162309407 (PubChem CID 162309407) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol.

Molecular Properties

Compound NameCID 162309407
PubChem CID162309407
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC Name—
SMILESN.O=[SH+]([O-])c1ccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCCC6)COC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C31H30N4O4S.H3N/c36-40(37)29-13-12-26(25-6-2-3-7-27(25)29)28-17-33-35-18-23(16-32-30(28)35)22-8-10-24(11-9-22)39-31(20-38-21-31)19-34-14-4-1-5-15-34;/h2-3,6-13,16-18,40H,1,4-5,14-15,19-21H2;1H3
InChIKeyPZGXXVJTNMBKGN-UHFFFAOYSA-N
XLogP5.20
TPSA127.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
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3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
CID 157259143
4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 44577770
S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
CID 167065155
4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
CID 118664815
4-[6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 118894215
CID 140797496
CID 140797496
CID 145001874
CID 145001874
CID 162317828
CID 162317828
ethane;formaldehyde;methanamine;3-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]oxetan-3-amine
CID 157036622
N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine
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Frequently Asked Questions

What is the IUPAC name of CID 162309407?
The IUPAC name of CID 162309407 (CID 162309407) is not available.
What is the SMILES notation for CID 162309407?
The canonical SMILES for CID 162309407 is N.O=[SH+]([O-])c1ccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCCC6)COC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of CID 162309407?
The InChIKey is PZGXXVJTNMBKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S.H3N/c36-40(37)29-13-12-26(25-6-2-3-7-27(25)29)28-17-33-35-18-23(16-32-30(28)35)22-8-10-24(11-9-22)39-31(20-38-21-31)19-34-14-4-1-5-15-34;/h2-3,6-13,16-18,40H,1,4-5,14-15,19-21H2;1H3.
What are the key properties of CID 162309407?
CID 162309407 has a molecular weight of 571.70 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162309407 is sourced from PubChem (CID 162309407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).