CID 153455220

C24H27BN5O — CID 153455220

IUPAC—
SMILESCN(C)c1cccc(Nc2cc(-c3ccccc3)nc(C3CCCN([B]C=O)C3)n2)c1
InChIInChI=1S/C24H27BN5O/c1-29(2)21-12-6-11-20(14-21)26-23-15-22(18-8-4-3-5-9-18)27-24(28-23)19-10-7-13-30(16-19)25-17-31/h3-6,8-9,11-12,14-15,17,19H,7,10,13,16H2,1-2H3,(H,26,27,28)
InChIKeyXIMUKLBEDNEQSS-UHFFFAOYSA-N
MW412.33 g/mol
LogP3.94
Rot. Bonds7

About CID 153455220

CID 153455220 (PubChem CID 153455220) has the molecular formula C24H27BN5O and a molecular weight of 412.33 g/mol.

Molecular Properties

Compound NameCID 153455220
PubChem CID153455220
Molecular FormulaC24H27BN5O
Molecular Weight412.33 g/mol
Exact Mass412.23
IUPAC Name—
SMILESCN(C)c1cccc(Nc2cc(-c3ccccc3)nc(C3CCCN([B]C=O)C3)n2)c1
InChIInChI=1S/C24H27BN5O/c1-29(2)21-12-6-11-20(14-21)26-23-15-22(18-8-4-3-5-9-18)27-24(28-23)19-10-7-13-30(16-19)25-17-31/h3-6,8-9,11-12,14-15,17,19H,7,10,13,16H2,1-2H3,(H,26,27,28)
InChIKeyXIMUKLBEDNEQSS-UHFFFAOYSA-N
XLogP3.94
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 153455211
CID 153455211
tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate
CID 135371607
1-[3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 110240073
[(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone
CID 92575090
[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)piperidin-1-yl]-cyclopentylmethanone
CID 110240107
1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 92552975
[3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 110240084
1-[(2R)-2-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 92553004
[(3R)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 92575229
[(3R)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 92575112
N-[2-[3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110240112
1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]butan-1-one
CID 110240231

Frequently Asked Questions

What is the IUPAC name of CID 153455220?
The IUPAC name of CID 153455220 (CID 153455220) is not available.
What is the SMILES notation for CID 153455220?
The canonical SMILES for CID 153455220 is CN(C)c1cccc(Nc2cc(-c3ccccc3)nc(C3CCCN([B]C=O)C3)n2)c1.
What is the InChIKey of CID 153455220?
The InChIKey is XIMUKLBEDNEQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BN5O/c1-29(2)21-12-6-11-20(14-21)26-23-15-22(18-8-4-3-5-9-18)27-24(28-23)19-10-7-13-30(16-19)25-17-31/h3-6,8-9,11-12,14-15,17,19H,7,10,13,16H2,1-2H3,(H,26,27,28).
What are the key properties of CID 153455220?
CID 153455220 has a molecular weight of 412.33 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153455220 is sourced from PubChem (CID 153455220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).