CID 166121814

C25H23B3F2N6O — CID 166121814

IUPAC—
SMILES[B]C1CC(c2nc(-c3ccc(F)cc3F)c3nc(C)c(C)nc3n2)CC([B])([B])O1.c1cnn(C2CC2)c1
InChIInChI=1S/C19H15B3F2N4O.C6H8N2/c1-8-9(2)26-18-16(25-8)15(12-4-3-11(23)6-13(12)24)27-17(28-18)10-5-14(20)29-19(21,22)7-10;1-4-7-8(5-1)6-2-3-6/h3-4,6,10,14H,5,7H2,1-2H3;1,4-6H,2-3H2
InChIKeyNYMGLFPAJCNLFI-UHFFFAOYSA-N
MW493.93 g/mol
LogP3.58
Rot. Bonds3

About CID 166121814

CID 166121814 (PubChem CID 166121814) has the molecular formula C25H23B3F2N6O and a molecular weight of 493.93 g/mol.

Molecular Properties

Compound NameCID 166121814
PubChem CID166121814
Molecular FormulaC25H23B3F2N6O
Molecular Weight493.93 g/mol
Exact Mass494.22
IUPAC Name—
SMILES[B]C1CC(c2nc(-c3ccc(F)cc3F)c3nc(C)c(C)nc3n2)CC([B])([B])O1.c1cnn(C2CC2)c1
InChIInChI=1S/C19H15B3F2N4O.C6H8N2/c1-8-9(2)26-18-16(25-8)15(12-4-3-11(23)6-13(12)24)27-17(28-18)10-5-14(20)29-19(21,22)7-10;1-4-7-8(5-1)6-2-3-6/h3-4,6,10,14H,5,7H2,1-2H3;1,4-6H,2-3H2
InChIKeyNYMGLFPAJCNLFI-UHFFFAOYSA-N
XLogP3.58
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 166122412
CID 166122412
1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine
CID 166123038
1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane
CID 166122534
4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine;1-(2-fluoroethyl)pyrazole
CID 166122881
2-[2-(2-cyclopropyltriazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylpteridine
CID 166121771
1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole
CID 168887860
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6-methoxy-7-methylpteridine
CID 166123010
1-cyclopropylpyrazole;(2R)-4-[4-(2,4-difluorophenyl)-7-methylpteridin-2-yl]-2-methylmorpholine
CID 157044437
1-cyclopropylpyrazole;4-(3,4-difluorocyclopentyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine
CID 166121190
4-(2,4-difluorophenyl)-6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridine
CID 157045282
4-(2,4-difluorophenyl)-2-[(2R,4S)-2-(6-methoxy-2-pyridinyl)oxan-4-yl]-6,7-dimethylpteridine
CID 166122662
2-[2-(5-cyclopropyl-1-methylpyrazol-3-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylpteridine
CID 166122917

Frequently Asked Questions

What is the IUPAC name of CID 166121814?
The IUPAC name of CID 166121814 (CID 166121814) is not available.
What is the SMILES notation for CID 166121814?
The canonical SMILES for CID 166121814 is [B]C1CC(c2nc(-c3ccc(F)cc3F)c3nc(C)c(C)nc3n2)CC([B])([B])O1.c1cnn(C2CC2)c1.
What is the InChIKey of CID 166121814?
The InChIKey is NYMGLFPAJCNLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15B3F2N4O.C6H8N2/c1-8-9(2)26-18-16(25-8)15(12-4-3-11(23)6-13(12)24)27-17(28-18)10-5-14(20)29-19(21,22)7-10;1-4-7-8(5-1)6-2-3-6/h3-4,6,10,14H,5,7H2,1-2H3;1,4-6H,2-3H2.
What are the key properties of CID 166121814?
CID 166121814 has a molecular weight of 493.93 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166121814 is sourced from PubChem (CID 166121814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).