CID 164765547

C18H22BN6O3 — CID 164765547

IUPAC—
SMILESCC(C)n1nc(-c2ncc(CC(=O)OC(C)(C)C)cn2)c(C#N)c1N[B]C=O
InChIInChI=1S/C18H22BN6O3/c1-11(2)25-17(23-19-10-26)13(7-20)15(24-25)16-21-8-12(9-22-16)6-14(27)28-18(3,4)5/h8-11,23H,6H2,1-5H3
InChIKeyCEQBEUJHSVABEV-UHFFFAOYSA-N
MW381.23 g/mol
LogP1.90
Rot. Bonds7

About CID 164765547

CID 164765547 (PubChem CID 164765547) has the molecular formula C18H22BN6O3 and a molecular weight of 381.23 g/mol.

Molecular Properties

Compound NameCID 164765547
PubChem CID164765547
Molecular FormulaC18H22BN6O3
Molecular Weight381.23 g/mol
Exact Mass381.18
IUPAC Name—
SMILESCC(C)n1nc(-c2ncc(CC(=O)OC(C)(C)C)cn2)c(C#N)c1N[B]C=O
InChIInChI=1S/C18H22BN6O3/c1-11(2)25-17(23-19-10-26)13(7-20)15(24-25)16-21-8-12(9-22-16)6-14(27)28-18(3,4)5/h8-11,23H,6H2,1-5H3
InChIKeyCEQBEUJHSVABEV-UHFFFAOYSA-N
XLogP1.90
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate
CID 164765441
2-[2-(5-Amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid
CID 164765514
2-[2-[4-Cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid
CID 175896103

Frequently Asked Questions

What is the IUPAC name of CID 164765547?
The IUPAC name of CID 164765547 (CID 164765547) is not available.
What is the SMILES notation for CID 164765547?
The canonical SMILES for CID 164765547 is CC(C)n1nc(-c2ncc(CC(=O)OC(C)(C)C)cn2)c(C#N)c1N[B]C=O.
What is the InChIKey of CID 164765547?
The InChIKey is CEQBEUJHSVABEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BN6O3/c1-11(2)25-17(23-19-10-26)13(7-20)15(24-25)16-21-8-12(9-22-16)6-14(27)28-18(3,4)5/h8-11,23H,6H2,1-5H3.
What are the key properties of CID 164765547?
CID 164765547 has a molecular weight of 381.23 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164765547 is sourced from PubChem (CID 164765547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).