CID 177369048

C28H23B3ClFN8O — CID 177369048

IUPAC—
SMILES[B]C([B])([B])n1nc(-c2ccc(-c3cncc(Cl)c3)c3c(N4CCN(C(=O)C(F)C5CC5)C(C)C4)ncnc23)cc1C#N
InChIInChI=1S/C28H23B3ClFN8O/c1-15-13-39(6-7-40(15)27(42)24(33)16-2-3-16)26-23-20(17-8-18(32)12-35-11-17)4-5-21(25(23)36-14-37-26)22-9-19(10-34)41(38-22)28(29,30)31/h4-5,8-9,11-12,14-16,24H,2-3,6-7,13H2,1H3
InChIKeyUTLZLLKLSVPTCR-UHFFFAOYSA-N
MW574.43 g/mol
LogP2.94
Rot. Bonds6

About CID 177369048

CID 177369048 (PubChem CID 177369048) has the molecular formula C28H23B3ClFN8O and a molecular weight of 574.43 g/mol.

Molecular Properties

Compound NameCID 177369048
PubChem CID177369048
Molecular FormulaC28H23B3ClFN8O
Molecular Weight574.43 g/mol
Exact Mass574.19
IUPAC Name—
SMILES[B]C([B])([B])n1nc(-c2ccc(-c3cncc(Cl)c3)c3c(N4CCN(C(=O)C(F)C5CC5)C(C)C4)ncnc23)cc1C#N
InChIInChI=1S/C28H23B3ClFN8O/c1-15-13-39(6-7-40(15)27(42)24(33)16-2-3-16)26-23-20(17-8-18(32)12-35-11-17)4-5-21(25(23)36-14-37-26)22-9-19(10-34)41(38-22)28(29,30)31/h4-5,8-9,11-12,14-16,24H,2-3,6-7,13H2,1H3
InChIKeyUTLZLLKLSVPTCR-UHFFFAOYSA-N
XLogP2.94
TPSA103.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 177369116
CID 177369116
CID 177369105
CID 177369105
3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile
CID 177369076
CID 177369055
CID 177369055
(3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid
CID 142278694
3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(2-methylcyclopropyl)quinazolin-8-yl]pyrazole-4-carbonitrile
CID 177369020
3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile
CID 177369001
(2R)-4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 175401707
4-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-2-methylpiperazine-1-carboxylic acid
CID 89477418
3-[4-[(2S,5R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-2,5-dimethylpiperazin-1-yl]-5-[(2S)-spiro[2.2]pentan-2-yl]quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile
CID 177369133
1-(8-fluoro-5-phenylquinazolin-4-yl)piperidine-3-carboxylic acid
CID 134210538
1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde
CID 142278663

Frequently Asked Questions

What is the IUPAC name of CID 177369048?
The IUPAC name of CID 177369048 (CID 177369048) is not available.
What is the SMILES notation for CID 177369048?
The canonical SMILES for CID 177369048 is [B]C([B])([B])n1nc(-c2ccc(-c3cncc(Cl)c3)c3c(N4CCN(C(=O)C(F)C5CC5)C(C)C4)ncnc23)cc1C#N.
What is the InChIKey of CID 177369048?
The InChIKey is UTLZLLKLSVPTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23B3ClFN8O/c1-15-13-39(6-7-40(15)27(42)24(33)16-2-3-16)26-23-20(17-8-18(32)12-35-11-17)4-5-21(25(23)36-14-37-26)22-9-19(10-34)41(38-22)28(29,30)31/h4-5,8-9,11-12,14-16,24H,2-3,6-7,13H2,1H3.
What are the key properties of CID 177369048?
CID 177369048 has a molecular weight of 574.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177369048 is sourced from PubChem (CID 177369048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).