CID 89058061

C16H19BN6O — CID 89058061

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NC(C)(C)CO)nc12
InChIInChI=1S/C16H19BN6O/c1-16(2,10-24)22-13-6-14(19-8-11-4-3-5-18-7-11)23-15(21-13)12(17)9-20-23/h3-7,9,19,24H,8,10H2,1-2H3,(H,21,22)
InChIKeyZMMGXGPNHLLZNM-UHFFFAOYSA-N
MW322.18 g/mol
LogP0.71
Rot. Bonds6

About CID 89058061

CID 89058061 (PubChem CID 89058061) has the molecular formula C16H19BN6O and a molecular weight of 322.18 g/mol.

Molecular Properties

Compound NameCID 89058061
PubChem CID89058061
Molecular FormulaC16H19BN6O
Molecular Weight322.18 g/mol
Exact Mass322.17
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NC(C)(C)CO)nc12
InChIInChI=1S/C16H19BN6O/c1-16(2,10-24)22-13-6-14(19-8-11-4-3-5-18-7-11)23-15(21-13)12(17)9-20-23/h3-7,9,19,24H,8,10H2,1-2H3,(H,21,22)
InChIKeyZMMGXGPNHLLZNM-UHFFFAOYSA-N
XLogP0.71
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylpropan-1-ol
CID 11292240
CID 89365529
CID 89365529
CID 89056124
CID 89056124
CID 88986825
CID 88986825
CID 89056181
CID 89056181
CID 89057786
CID 89057786
CID 89056168
CID 89056168
CID 89023491
CID 89023491
CID 89023533
CID 89023533
CID 163608231
CID 163608231
CID 89055697
CID 89055697
(2R)-2-amino-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 70806600

Frequently Asked Questions

What is the IUPAC name of CID 89058061?
The IUPAC name of CID 89058061 (CID 89058061) is not available.
What is the SMILES notation for CID 89058061?
The canonical SMILES for CID 89058061 is [B]c1cnn2c(NCc3cccnc3)cc(NC(C)(C)CO)nc12.
What is the InChIKey of CID 89058061?
The InChIKey is ZMMGXGPNHLLZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN6O/c1-16(2,10-24)22-13-6-14(19-8-11-4-3-5-18-7-11)23-15(21-13)12(17)9-20-23/h3-7,9,19,24H,8,10H2,1-2H3,(H,21,22).
What are the key properties of CID 89058061?
CID 89058061 has a molecular weight of 322.18 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89058061 is sourced from PubChem (CID 89058061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).