CID 174021264

C24H24BClN4O6 — CID 174021264

IUPAC—
SMILES[B]C1(O)Oc2ccc(-n3c(Cl)cc4c(=O)n(CC5(O)CCN(C(=O)C6(C)CC6)CC5)cnc43)cc2O1
InChIInChI=1S/C24H24BClN4O6/c1-22(4-5-22)21(32)28-8-6-23(33,7-9-28)12-29-13-27-19-15(20(29)31)11-18(26)30(19)14-2-3-16-17(10-14)36-24(25,34)35-16/h2-3,10-11,13,33-34H,4-9,12H2,1H3
InChIKeyAHISXGGIURQXRQ-UHFFFAOYSA-N
MW510.74 g/mol
LogP1.54
Rot. Bonds4

About CID 174021264

CID 174021264 (PubChem CID 174021264) has the molecular formula C24H24BClN4O6 and a molecular weight of 510.74 g/mol.

Molecular Properties

Compound NameCID 174021264
PubChem CID174021264
Molecular FormulaC24H24BClN4O6
Molecular Weight510.74 g/mol
Exact Mass510.15
IUPAC Name—
SMILES[B]C1(O)Oc2ccc(-n3c(Cl)cc4c(=O)n(CC5(O)CCN(C(=O)C6(C)CC6)CC5)cnc43)cc2O1
InChIInChI=1S/C24H24BClN4O6/c1-22(4-5-22)21(32)28-8-6-23(33,7-9-28)12-29-13-27-19-15(20(29)31)11-18(26)30(19)14-2-3-16-17(10-14)36-24(25,34)35-16/h2-3,10-11,13,33-34H,4-9,12H2,1H3
InChIKeyAHISXGGIURQXRQ-UHFFFAOYSA-N
XLogP1.54
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.74
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 153425132
7-(3-bromophenyl)-6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 134451395
6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one
CID 139414921
6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one
CID 139414784
5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436210
ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 145116358
6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 168993090
6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 168993066
1-[3-(4,4-difluoropiperidin-1-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436665
6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 134451349
6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 139414919
tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate
CID 172557636

Frequently Asked Questions

What is the IUPAC name of CID 174021264?
The IUPAC name of CID 174021264 (CID 174021264) is not available.
What is the SMILES notation for CID 174021264?
The canonical SMILES for CID 174021264 is [B]C1(O)Oc2ccc(-n3c(Cl)cc4c(=O)n(CC5(O)CCN(C(=O)C6(C)CC6)CC5)cnc43)cc2O1.
What is the InChIKey of CID 174021264?
The InChIKey is AHISXGGIURQXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BClN4O6/c1-22(4-5-22)21(32)28-8-6-23(33,7-9-28)12-29-13-27-19-15(20(29)31)11-18(26)30(19)14-2-3-16-17(10-14)36-24(25,34)35-16/h2-3,10-11,13,33-34H,4-9,12H2,1H3.
What are the key properties of CID 174021264?
CID 174021264 has a molecular weight of 510.74 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174021264 is sourced from PubChem (CID 174021264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).