CID 166122412

C25H22B2F2N6O — CID 166122412

IUPAC—
SMILES[B]C1([B])CC(c2nc(-c3ccc(F)cc3F)c3nc(C)c(C)nc3n2)CC(c2cnn(C3CC3)c2)O1
InChIInChI=1S/C25H22B2F2N6O/c1-12-13(2)32-24-22(31-12)21(18-6-3-16(28)8-19(18)29)33-23(34-24)14-7-20(36-25(26,27)9-14)15-10-30-35(11-15)17-4-5-17/h3,6,8,10-11,14,17,20H,4-5,7,9H2,1-2H3
InChIKeyXRVHTZRBEHQPGA-UHFFFAOYSA-N
MW482.11 g/mol
LogP4.14
Rot. Bonds4

About CID 166122412

CID 166122412 (PubChem CID 166122412) has the molecular formula C25H22B2F2N6O and a molecular weight of 482.11 g/mol.

Molecular Properties

Compound NameCID 166122412
PubChem CID166122412
Molecular FormulaC25H22B2F2N6O
Molecular Weight482.11 g/mol
Exact Mass482.20
IUPAC Name—
SMILES[B]C1([B])CC(c2nc(-c3ccc(F)cc3F)c3nc(C)c(C)nc3n2)CC(c2cnn(C3CC3)c2)O1
InChIInChI=1S/C25H22B2F2N6O/c1-12-13(2)32-24-22(31-12)21(18-6-3-16(28)8-19(18)29)33-23(34-24)14-7-20(36-25(26,27)9-14)15-10-30-35(11-15)17-4-5-17/h3,6,8,10-11,14,17,20H,4-5,7,9H2,1-2H3
InChIKeyXRVHTZRBEHQPGA-UHFFFAOYSA-N
XLogP4.14
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.11
LogP ≤ 54.14
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 166121814
CID 166121814
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6-methoxy-7-methylpteridine
CID 166123010
2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine
CID 166122734
2-[(2R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-(2,4,6-trifluorophenyl)pteridine
CID 166121798
2-[(2R,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpyrido[2,3-d]pyrimidine
CID 157045746
7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine
CID 157045817
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine
CID 166121512
1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine
CID 166123304
4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine
CID 166122783
7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide
CID 166121243
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine
CID 166123351
2-[2-(2-cyclopropyltriazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylpteridine
CID 166121771

Frequently Asked Questions

What is the IUPAC name of CID 166122412?
The IUPAC name of CID 166122412 (CID 166122412) is not available.
What is the SMILES notation for CID 166122412?
The canonical SMILES for CID 166122412 is [B]C1([B])CC(c2nc(-c3ccc(F)cc3F)c3nc(C)c(C)nc3n2)CC(c2cnn(C3CC3)c2)O1.
What is the InChIKey of CID 166122412?
The InChIKey is XRVHTZRBEHQPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22B2F2N6O/c1-12-13(2)32-24-22(31-12)21(18-6-3-16(28)8-19(18)29)33-23(34-24)14-7-20(36-25(26,27)9-14)15-10-30-35(11-15)17-4-5-17/h3,6,8,10-11,14,17,20H,4-5,7,9H2,1-2H3.
What are the key properties of CID 166122412?
CID 166122412 has a molecular weight of 482.11 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166122412 is sourced from PubChem (CID 166122412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).