CID 136593995

C27H28BN5O2 — CID 136593995

IUPAC—
SMILES[B]c1cnn2c(NCCNC(=O)C(c3ccccc3)C3CCCC3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C27H28BN5O2/c28-21-17-31-33-24(16-22(32-26(21)33)20-12-6-7-13-23(20)34)29-14-15-30-27(35)25(19-10-4-5-11-19)18-8-2-1-3-9-18/h1-3,6-9,12-13,16-17,19,25,29,34H,4-5,10-11,14-15H2,(H,30,35)
InChIKeyUUXIGPHMMMKACR-UHFFFAOYSA-N
MW465.37 g/mol
LogP3.40
Rot. Bonds8

About CID 136593995

CID 136593995 (PubChem CID 136593995) has the molecular formula C27H28BN5O2 and a molecular weight of 465.37 g/mol.

Molecular Properties

Compound NameCID 136593995
PubChem CID136593995
Molecular FormulaC27H28BN5O2
Molecular Weight465.37 g/mol
Exact Mass465.23
IUPAC Name—
SMILES[B]c1cnn2c(NCCNC(=O)C(c3ccccc3)C3CCCC3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C27H28BN5O2/c28-21-17-31-33-24(16-22(32-26(21)33)20-12-6-7-13-23(20)34)29-14-15-30-27(35)25(19-10-4-5-11-19)18-8-2-1-3-9-18/h1-3,6-9,12-13,16-17,19,25,29,34H,4-5,10-11,14-15H2,(H,30,35)
InChIKeyUUXIGPHMMMKACR-UHFFFAOYSA-N
XLogP3.40
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 136607130
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CID 136593980
CID 136593980
CID 136594029
CID 136594029
CID 89055429
CID 89055429
CID 89055430
CID 89055430
CID 88986614
CID 88986614
CID 136633888
CID 136633888
CID 89055813
CID 89055813
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane
CID 142871505
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide
CID 143440963
CID 163809762
CID 163809762

Frequently Asked Questions

What is the IUPAC name of CID 136593995?
The IUPAC name of CID 136593995 (CID 136593995) is not available.
What is the SMILES notation for CID 136593995?
The canonical SMILES for CID 136593995 is [B]c1cnn2c(NCCNC(=O)C(c3ccccc3)C3CCCC3)cc(-c3ccccc3O)nc12.
What is the InChIKey of CID 136593995?
The InChIKey is UUXIGPHMMMKACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BN5O2/c28-21-17-31-33-24(16-22(32-26(21)33)20-12-6-7-13-23(20)34)29-14-15-30-27(35)25(19-10-4-5-11-19)18-8-2-1-3-9-18/h1-3,6-9,12-13,16-17,19,25,29,34H,4-5,10-11,14-15H2,(H,30,35).
What are the key properties of CID 136593995?
CID 136593995 has a molecular weight of 465.37 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136593995 is sourced from PubChem (CID 136593995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).