CID 164904546

C23H36BFN6O2 — CID 164904546

IUPAC—
SMILESCC.[B]c1c(C)cc2c(NCCNC(=O)OC(C)(C)C)nc(N3CC(N(C)C)C3)nc2c1F
InChIInChI=1S/C21H30BFN6O2.C2H6/c1-12-9-14-17(16(23)15(12)22)26-19(29-10-13(11-29)28(5)6)27-18(14)24-7-8-25-20(30)31-21(2,3)4;1-2/h9,13H,7-8,10-11H2,1-6H3,(H,25,30)(H,24,26,27);1-2H3
InChIKeyGQIPBTCRVIFAPV-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.58
Rot. Bonds6

About CID 164904546

CID 164904546 (PubChem CID 164904546) has the molecular formula C23H36BFN6O2 and a molecular weight of 458.39 g/mol.

Molecular Properties

Compound NameCID 164904546
PubChem CID164904546
Molecular FormulaC23H36BFN6O2
Molecular Weight458.39 g/mol
Exact Mass458.30
IUPAC Name—
SMILESCC.[B]c1c(C)cc2c(NCCNC(=O)OC(C)(C)C)nc(N3CC(N(C)C)C3)nc2c1F
InChIInChI=1S/C21H30BFN6O2.C2H6/c1-12-9-14-17(16(23)15(12)22)26-19(29-10-13(11-29)28(5)6)27-18(14)24-7-8-25-20(30)31-21(2,3)4;1-2/h9,13H,7-8,10-11H2,1-6H3,(H,25,30)(H,24,26,27);1-2H3
InChIKeyGQIPBTCRVIFAPV-UHFFFAOYSA-N
XLogP2.58
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol
CID 170094474
tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 145314797
tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate
CID 170387409
tert-butyl (5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170095664
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133
6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine
CID 170100423
tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate
CID 86691423
tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170100653
tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
CID 102716232
tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate
CID 86691424
tert-butyl 4-[7-bromo-6-chloro-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 166921914

Frequently Asked Questions

What is the IUPAC name of CID 164904546?
The IUPAC name of CID 164904546 (CID 164904546) is not available.
What is the SMILES notation for CID 164904546?
The canonical SMILES for CID 164904546 is CC.[B]c1c(C)cc2c(NCCNC(=O)OC(C)(C)C)nc(N3CC(N(C)C)C3)nc2c1F.
What is the InChIKey of CID 164904546?
The InChIKey is GQIPBTCRVIFAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BFN6O2.C2H6/c1-12-9-14-17(16(23)15(12)22)26-19(29-10-13(11-29)28(5)6)27-18(14)24-7-8-25-20(30)31-21(2,3)4;1-2/h9,13H,7-8,10-11H2,1-6H3,(H,25,30)(H,24,26,27);1-2H3.
What are the key properties of CID 164904546?
CID 164904546 has a molecular weight of 458.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164904546 is sourced from PubChem (CID 164904546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).