CID 153472011

C25H26BN6O6S — CID 153472011

IUPAC—
SMILESCOc1ncccc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(COCCOS(C)(=O)=O)CN3[B]C=O)n1
InChIInChI=1S/C25H26BN6O6S/c1-25(15-37-9-10-38-39(3,34)35)14-32(26-16-33)22-18(13-27)11-17(12-19(22)25)20-6-8-29-24(30-20)31-21-5-4-7-28-23(21)36-2/h4-8,11-12,16H,9-10,14-15H2,1-3H3,(H,29,30,31)
InChIKeyGNOSNTVPIIHSAJ-UHFFFAOYSA-N
MW549.40 g/mol
LogP2.04
Rot. Bonds12

About CID 153472011

CID 153472011 (PubChem CID 153472011) has the molecular formula C25H26BN6O6S and a molecular weight of 549.40 g/mol.

Molecular Properties

Compound NameCID 153472011
PubChem CID153472011
Molecular FormulaC25H26BN6O6S
Molecular Weight549.40 g/mol
Exact Mass549.17
IUPAC Name—
SMILESCOc1ncccc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(COCCOS(C)(=O)=O)CN3[B]C=O)n1
InChIInChI=1S/C25H26BN6O6S/c1-25(15-37-9-10-38-39(3,34)35)14-32(26-16-33)22-18(13-27)11-17(12-19(22)25)20-6-8-29-24(30-20)31-21-5-4-7-28-23(21)36-2/h4-8,11-12,16H,9-10,14-15H2,1-3H3,(H,29,30,31)
InChIKeyGNOSNTVPIIHSAJ-UHFFFAOYSA-N
XLogP2.04
TPSA156.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 153471861
CID 153471861
tert-butyl 7-cyano-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
CID 130268040
CID 159265748
CID 159265748
CID 153472036
CID 153472036
tert-butyl 5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
CID 130268205
CID 153471855
CID 153471855
CID 153471927
CID 153471927
CID 153471862
CID 153471862
CID 156662394
CID 156662394
CID 156662383
CID 156662383
CID 153471904
CID 153471904
CID 156662347
CID 156662347

Frequently Asked Questions

What is the IUPAC name of CID 153472011?
The IUPAC name of CID 153472011 (CID 153472011) is not available.
What is the SMILES notation for CID 153472011?
The canonical SMILES for CID 153472011 is COc1ncccc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(COCCOS(C)(=O)=O)CN3[B]C=O)n1.
What is the InChIKey of CID 153472011?
The InChIKey is GNOSNTVPIIHSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BN6O6S/c1-25(15-37-9-10-38-39(3,34)35)14-32(26-16-33)22-18(13-27)11-17(12-19(22)25)20-6-8-29-24(30-20)31-21-5-4-7-28-23(21)36-2/h4-8,11-12,16H,9-10,14-15H2,1-3H3,(H,29,30,31).
What are the key properties of CID 153472011?
CID 153472011 has a molecular weight of 549.40 g/mol, XLogP of 2.04, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153472011 is sourced from PubChem (CID 153472011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).