CID 153472036

C22H19BClN6O3 — CID 153472036

IUPAC—
SMILESCOc1ncc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@](C)(CO)CN3[B]C=O)n1
InChIInChI=1S/C22H19BClN6O3/c1-22(11-31)10-30(23-12-32)19-14(8-25)5-13(6-16(19)22)17-3-4-26-21(28-17)29-18-7-15(24)9-27-20(18)33-2/h3-7,9,12,31H,10-11H2,1-2H3,(H,26,28,29)/t22-/m0/s1
InChIKeyBSHBUALQECKQPB-QFIPXVFZSA-N
MW461.70 g/mol
LogP2.70
Rot. Bonds7

About CID 153472036

CID 153472036 (PubChem CID 153472036) has the molecular formula C22H19BClN6O3 and a molecular weight of 461.70 g/mol.

Molecular Properties

Compound NameCID 153472036
PubChem CID153472036
Molecular FormulaC22H19BClN6O3
Molecular Weight461.70 g/mol
Exact Mass461.13
IUPAC Name—
SMILESCOc1ncc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@](C)(CO)CN3[B]C=O)n1
InChIInChI=1S/C22H19BClN6O3/c1-22(11-31)10-30(23-12-32)19-14(8-25)5-13(6-16(19)22)17-3-4-26-21(28-17)29-18-7-15(24)9-27-20(18)33-2/h3-7,9,12,31H,10-11H2,1-2H3,(H,26,28,29)/t22-/m0/s1
InChIKeyBSHBUALQECKQPB-QFIPXVFZSA-N
XLogP2.70
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.70
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 159265748
CID 153471927
CID 153471927
CID 156662394
CID 156662394
CID 153471861
CID 153471861
CID 153472011
CID 153472011
CID 156662245
CID 156662245
CID 156662383
CID 156662383
CID 153471904
CID 153471904
CID 156662347
CID 156662347
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 156662230
CID 156662230
CID 153471862
CID 153471862

Frequently Asked Questions

What is the IUPAC name of CID 153472036?
The IUPAC name of CID 153472036 (CID 153472036) is not available.
What is the SMILES notation for CID 153472036?
The canonical SMILES for CID 153472036 is COc1ncc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@](C)(CO)CN3[B]C=O)n1.
What is the InChIKey of CID 153472036?
The InChIKey is BSHBUALQECKQPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19BClN6O3/c1-22(11-31)10-30(23-12-32)19-14(8-25)5-13(6-16(19)22)17-3-4-26-21(28-17)29-18-7-15(24)9-27-20(18)33-2/h3-7,9,12,31H,10-11H2,1-2H3,(H,26,28,29)/t22-/m0/s1.
What are the key properties of CID 153472036?
CID 153472036 has a molecular weight of 461.70 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153472036 is sourced from PubChem (CID 153472036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).