CID 156662390

C30H31BClN6O2 — CID 156662390

IUPAC—
SMILESCC1(C)CN([B]C=O)c2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OC4CCN(C5CC5)CC4)n3)cc21
InChIInChI=1S/C30H31BClN6O2/c1-30(2)17-38(31-18-39)28-20(16-33)13-19(14-24(28)30)25-7-10-34-29(35-25)36-26-15-21(32)3-6-27(26)40-23-8-11-37(12-9-23)22-4-5-22/h3,6-7,10,13-15,18,22-23H,4-5,8-9,11-12,17H2,1-2H3,(H,34,35,36)
InChIKeyUYOMMIXMHFLKEG-UHFFFAOYSA-N
MW553.88 g/mol
LogP5.32
Rot. Bonds8

About CID 156662390

CID 156662390 (PubChem CID 156662390) has the molecular formula C30H31BClN6O2 and a molecular weight of 553.88 g/mol.

Molecular Properties

Compound NameCID 156662390
PubChem CID156662390
Molecular FormulaC30H31BClN6O2
Molecular Weight553.88 g/mol
Exact Mass553.23
IUPAC Name—
SMILESCC1(C)CN([B]C=O)c2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OC4CCN(C5CC5)CC4)n3)cc21
InChIInChI=1S/C30H31BClN6O2/c1-30(2)17-38(31-18-39)28-20(16-33)13-19(14-24(28)30)25-7-10-34-29(35-25)36-26-15-21(32)3-6-27(26)40-23-8-11-37(12-9-23)22-4-5-22/h3,6-7,10,13-15,18,22-23H,4-5,8-9,11-12,17H2,1-2H3,(H,34,35,36)
InChIKeyUYOMMIXMHFLKEG-UHFFFAOYSA-N
XLogP5.32
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.88
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
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CID 156662245
CID 156662245
tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
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CID 156662230
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CID 153471927
CID 153471855
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CID 156662394
CID 156662394

Frequently Asked Questions

What is the IUPAC name of CID 156662390?
The IUPAC name of CID 156662390 (CID 156662390) is not available.
What is the SMILES notation for CID 156662390?
The canonical SMILES for CID 156662390 is CC1(C)CN([B]C=O)c2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OC4CCN(C5CC5)CC4)n3)cc21.
What is the InChIKey of CID 156662390?
The InChIKey is UYOMMIXMHFLKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BClN6O2/c1-30(2)17-38(31-18-39)28-20(16-33)13-19(14-24(28)30)25-7-10-34-29(35-25)36-26-15-21(32)3-6-27(26)40-23-8-11-37(12-9-23)22-4-5-22/h3,6-7,10,13-15,18,22-23H,4-5,8-9,11-12,17H2,1-2H3,(H,34,35,36).
What are the key properties of CID 156662390?
CID 156662390 has a molecular weight of 553.88 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156662390 is sourced from PubChem (CID 156662390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).