CID 170707681

C19H18BN5O2 — CID 170707681

IUPAC—
SMILES[B]c1cc2cnc(-c3c(OC)ncnc3C3CC3)nc2n(CC(=C)C)c1=O
InChIInChI=1S/C19H18BN5O2/c1-10(2)8-25-17-12(6-13(20)19(25)26)7-21-16(24-17)14-15(11-4-5-11)22-9-23-18(14)27-3/h6-7,9,11H,1,4-5,8H2,2-3H3
InChIKeyLTMHUMSGHNZWOY-UHFFFAOYSA-N
MW359.20 g/mol
LogP1.50
Rot. Bonds5

About CID 170707681

CID 170707681 (PubChem CID 170707681) has the molecular formula C19H18BN5O2 and a molecular weight of 359.20 g/mol.

Molecular Properties

Compound NameCID 170707681
PubChem CID170707681
Molecular FormulaC19H18BN5O2
Molecular Weight359.20 g/mol
Exact Mass359.16
IUPAC Name—
SMILES[B]c1cc2cnc(-c3c(OC)ncnc3C3CC3)nc2n(CC(=C)C)c1=O
InChIInChI=1S/C19H18BN5O2/c1-10(2)8-25-17-12(6-13(20)19(25)26)7-21-16(24-17)14-15(11-4-5-11)22-9-23-18(14)27-3/h6-7,9,11H,1,4-5,8H2,2-3H3
InChIKeyLTMHUMSGHNZWOY-UHFFFAOYSA-N
XLogP1.50
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170707681?
The IUPAC name of CID 170707681 (CID 170707681) is not available.
What is the SMILES notation for CID 170707681?
The canonical SMILES for CID 170707681 is [B]c1cc2cnc(-c3c(OC)ncnc3C3CC3)nc2n(CC(=C)C)c1=O.
What is the InChIKey of CID 170707681?
The InChIKey is LTMHUMSGHNZWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BN5O2/c1-10(2)8-25-17-12(6-13(20)19(25)26)7-21-16(24-17)14-15(11-4-5-11)22-9-23-18(14)27-3/h6-7,9,11H,1,4-5,8H2,2-3H3.
What are the key properties of CID 170707681?
CID 170707681 has a molecular weight of 359.20 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170707681 is sourced from PubChem (CID 170707681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).