CID 136594029

C24H23BN6O2 — CID 136594029

IUPAC—
SMILES[B]c1cnn2c(NCC3CCCN(C(=O)c4ccncc4)C3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C24H23BN6O2/c25-19-14-28-31-22(12-20(29-23(19)31)18-5-1-2-6-21(18)32)27-13-16-4-3-11-30(15-16)24(33)17-7-9-26-10-8-17/h1-2,5-10,12,14,16,27,32H,3-4,11,13,15H2
InChIKeyHEXOAGCZXCNERQ-UHFFFAOYSA-N
MW438.30 g/mol
LogP2.26
Rot. Bonds5

About CID 136594029

CID 136594029 (PubChem CID 136594029) has the molecular formula C24H23BN6O2 and a molecular weight of 438.30 g/mol.

Molecular Properties

Compound NameCID 136594029
PubChem CID136594029
Molecular FormulaC24H23BN6O2
Molecular Weight438.30 g/mol
Exact Mass438.20
IUPAC Name—
SMILES[B]c1cnn2c(NCC3CCCN(C(=O)c4ccncc4)C3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C24H23BN6O2/c25-19-14-28-31-22(12-20(29-23(19)31)18-5-1-2-6-21(18)32)27-13-16-4-3-11-30(15-16)24(33)17-7-9-26-10-8-17/h1-2,5-10,12,14,16,27,32H,3-4,11,13,15H2
InChIKeyHEXOAGCZXCNERQ-UHFFFAOYSA-N
XLogP2.26
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89365510
CID 89365510
CID 89055129
CID 89055129
CID 136607130
CID 136607130
[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 143442073
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 143090578
CID 163809762
CID 163809762
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
3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 143440863
CID 89055607
CID 89055607
CID 89056111
CID 89056111
CID 89055606
CID 89055606
3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide
CID 145499394

Frequently Asked Questions

What is the IUPAC name of CID 136594029?
The IUPAC name of CID 136594029 (CID 136594029) is not available.
What is the SMILES notation for CID 136594029?
The canonical SMILES for CID 136594029 is [B]c1cnn2c(NCC3CCCN(C(=O)c4ccncc4)C3)cc(-c3ccccc3O)nc12.
What is the InChIKey of CID 136594029?
The InChIKey is HEXOAGCZXCNERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BN6O2/c25-19-14-28-31-22(12-20(29-23(19)31)18-5-1-2-6-21(18)32)27-13-16-4-3-11-30(15-16)24(33)17-7-9-26-10-8-17/h1-2,5-10,12,14,16,27,32H,3-4,11,13,15H2.
What are the key properties of CID 136594029?
CID 136594029 has a molecular weight of 438.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136594029 is sourced from PubChem (CID 136594029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).