CID 89376777

C17H16BClN4O — CID 89376777

IUPAC—
SMILES[B]c1cnn2c(NC[C@@H]3CCCO3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C17H16BClN4O/c18-13-10-21-23-16(20-9-11-4-3-7-24-11)8-15(22-17(13)23)12-5-1-2-6-14(12)19/h1-2,5-6,8,10-11,20H,3-4,7,9H2/t11-/m0/s1
InChIKeyPREQDJHNMDMUEK-NSHDSACASA-N
MW338.61 g/mol
LogP2.43
Rot. Bonds4

About CID 89376777

CID 89376777 (PubChem CID 89376777) has the molecular formula C17H16BClN4O and a molecular weight of 338.61 g/mol.

Molecular Properties

Compound NameCID 89376777
PubChem CID89376777
Molecular FormulaC17H16BClN4O
Molecular Weight338.61 g/mol
Exact Mass338.11
IUPAC Name—
SMILES[B]c1cnn2c(NC[C@@H]3CCCO3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C17H16BClN4O/c18-13-10-21-23-16(20-9-11-4-3-7-24-11)8-15(22-17(13)23)12-5-1-2-6-14(12)19/h1-2,5-6,8,10-11,20H,3-4,7,9H2/t11-/m0/s1
InChIKeyPREQDJHNMDMUEK-NSHDSACASA-N
XLogP2.43
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.61
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 89056111
CID 89056111
CID 89055607
CID 89055607
CID 88986761
CID 88986761
CID 89297965
CID 89297965
CID 89055374
CID 89055374
CID 89055931
CID 89055931
CID 136594029
CID 136594029
CID 89055333
CID 89055333
[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 21066293
CID 89055752
CID 89055752
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
CID 89055429
CID 89055429

Frequently Asked Questions

What is the IUPAC name of CID 89376777?
The IUPAC name of CID 89376777 (CID 89376777) is not available.
What is the SMILES notation for CID 89376777?
The canonical SMILES for CID 89376777 is [B]c1cnn2c(NC[C@@H]3CCCO3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89376777?
The InChIKey is PREQDJHNMDMUEK-NSHDSACASA-N. The full InChI is InChI=1S/C17H16BClN4O/c18-13-10-21-23-16(20-9-11-4-3-7-24-11)8-15(22-17(13)23)12-5-1-2-6-14(12)19/h1-2,5-6,8,10-11,20H,3-4,7,9H2/t11-/m0/s1.
What are the key properties of CID 89376777?
CID 89376777 has a molecular weight of 338.61 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89376777 is sourced from PubChem (CID 89376777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).