CID 174029061

C33H40BN7O6S — CID 174029061

IUPAC—
SMILES[B]C(O)(C1C2(CC2)C12CC2)C(O)(O)Oc1ccn(-c2ccc(C(=O)NSc3cccc(NCCCC4CN(C=O)C(C)(C)C4)n3)cn2)n1
InChIInChI=1S/C33H40BN7O6S/c1-29(2)17-21(19-40(29)20-42)5-4-15-35-23-6-3-7-26(37-23)48-39-27(43)22-8-9-24(36-18-22)41-16-10-25(38-41)47-33(45,46)32(34,44)28-30(11-12-30)31(28)13-14-31/h3,6-10,16,18,20-21,28,44-46H,4-5,11-15,17,19H2,1-2H3,(H,35,37)(H,39,43)
InChIKeySNGLELDHABAYSZ-UHFFFAOYSA-N
MW673.61 g/mol
LogP2.61
Rot. Bonds14

About CID 174029061

CID 174029061 (PubChem CID 174029061) has the molecular formula C33H40BN7O6S and a molecular weight of 673.61 g/mol.

Molecular Properties

Compound NameCID 174029061
PubChem CID174029061
Molecular FormulaC33H40BN7O6S
Molecular Weight673.61 g/mol
Exact Mass673.29
IUPAC Name—
SMILES[B]C(O)(C1C2(CC2)C12CC2)C(O)(O)Oc1ccn(-c2ccc(C(=O)NSc3cccc(NCCCC4CN(C=O)C(C)(C)C4)n3)cn2)n1
InChIInChI=1S/C33H40BN7O6S/c1-29(2)17-21(19-40(29)20-42)5-4-15-35-23-6-3-7-26(37-23)48-39-27(43)22-8-9-24(36-18-22)41-16-10-25(38-41)47-33(45,46)32(34,44)28-30(11-12-30)31(28)13-14-31/h3,6-10,16,18,20-21,28,44-46H,4-5,11-15,17,19H2,1-2H3,(H,35,37)(H,39,43)
InChIKeySNGLELDHABAYSZ-UHFFFAOYSA-N
XLogP2.61
TPSA174.96 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.61
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428725
4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane
CID 156639423
tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428301
2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
CID 139428811
tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428666
N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
CID 156639214
tert-butyl 4-[3-[[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428518
2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-2-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
CID 139428365
N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane
CID 156639270
N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid
CID 156639696
tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389054
2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide
CID 139428802

Frequently Asked Questions

What is the IUPAC name of CID 174029061?
The IUPAC name of CID 174029061 (CID 174029061) is not available.
What is the SMILES notation for CID 174029061?
The canonical SMILES for CID 174029061 is [B]C(O)(C1C2(CC2)C12CC2)C(O)(O)Oc1ccn(-c2ccc(C(=O)NSc3cccc(NCCCC4CN(C=O)C(C)(C)C4)n3)cn2)n1.
What is the InChIKey of CID 174029061?
The InChIKey is SNGLELDHABAYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BN7O6S/c1-29(2)17-21(19-40(29)20-42)5-4-15-35-23-6-3-7-26(37-23)48-39-27(43)22-8-9-24(36-18-22)41-16-10-25(38-41)47-33(45,46)32(34,44)28-30(11-12-30)31(28)13-14-31/h3,6-10,16,18,20-21,28,44-46H,4-5,11-15,17,19H2,1-2H3,(H,35,37)(H,39,43).
What are the key properties of CID 174029061?
CID 174029061 has a molecular weight of 673.61 g/mol, XLogP of 2.61, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174029061 is sourced from PubChem (CID 174029061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).