CID 177201208

C28H16B5ClF4N6 — CID 177201208

IUPAC—
SMILES[B]C([B])([B])C([B])([B])N1C(=C)N(C(F)F)c2c1cc(Nc1ncnc3ccc(F)cc13)c1c2C(=C)NC1c1cc(F)ccc1Cl
InChIInChI=1S/C28H16B5ClF4N6/c1-11-21-22(23(41-11)15-7-13(35)3-5-17(15)34)19(42-25-16-8-14(36)4-6-18(16)39-10-40-25)9-20-24(21)43(26(37)38)12(2)44(20)28(32,33)27(29,30)31/h3-10,23,26,41H,1-2H2,(H,39,40,42)
InChIKeyPSEAEFHXFSBWRU-UHFFFAOYSA-N
MW601.98 g/mol
LogP4.86
Rot. Bonds6

About CID 177201208

CID 177201208 (PubChem CID 177201208) has the molecular formula C28H16B5ClF4N6 and a molecular weight of 601.98 g/mol.

Molecular Properties

Compound NameCID 177201208
PubChem CID177201208
Molecular FormulaC28H16B5ClF4N6
Molecular Weight601.98 g/mol
Exact Mass602.15
IUPAC Name—
SMILES[B]C([B])([B])C([B])([B])N1C(=C)N(C(F)F)c2c1cc(Nc1ncnc3ccc(F)cc13)c1c2C(=C)NC1c1cc(F)ccc1Cl
InChIInChI=1S/C28H16B5ClF4N6/c1-11-21-22(23(41-11)15-7-13(35)3-5-17(15)34)19(42-25-16-8-14(36)4-6-18(16)39-10-40-25)9-20-24(21)43(26(37)38)12(2)44(20)28(32,33)27(29,30)31/h3-10,23,26,41H,1-2H2,(H,39,40,42)
InChIKeyPSEAEFHXFSBWRU-UHFFFAOYSA-N
XLogP4.86
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.98
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine
CID 177201897
6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one
CID 177201334
N-(2,5-dichlorophenyl)-6-fluoroquinazolin-4-amine
CID 110434593
N-(3-chloro-2-methylphenyl)-6-fluoroquinazolin-4-amine
CID 110434586
6-fluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)quinazolin-4-amine
CID 136539301
N-(3,4-dichloro-2-fluorophenyl)-6-piperazin-1-ylquinazolin-4-amine
CID 166539801
N-(3-chloro-2-fluorophenyl)-6-piperazin-1-ylquinazolin-4-amine
CID 166540128
N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine
CID 155669690
N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine
CID 166539742
6-fluoro-N-propan-2-ylquinazolin-4-amine
CID 71684168
6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione
CID 177201093
N-(3-chloro-2-fluorophenyl)-6-[(3S)-piperidin-3-yl]quinazolin-4-amine
CID 166540141

Frequently Asked Questions

What is the IUPAC name of CID 177201208?
The IUPAC name of CID 177201208 (CID 177201208) is not available.
What is the SMILES notation for CID 177201208?
The canonical SMILES for CID 177201208 is [B]C([B])([B])C([B])([B])N1C(=C)N(C(F)F)c2c1cc(Nc1ncnc3ccc(F)cc13)c1c2C(=C)NC1c1cc(F)ccc1Cl.
What is the InChIKey of CID 177201208?
The InChIKey is PSEAEFHXFSBWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16B5ClF4N6/c1-11-21-22(23(41-11)15-7-13(35)3-5-17(15)34)19(42-25-16-8-14(36)4-6-18(16)39-10-40-25)9-20-24(21)43(26(37)38)12(2)44(20)28(32,33)27(29,30)31/h3-10,23,26,41H,1-2H2,(H,39,40,42).
What are the key properties of CID 177201208?
CID 177201208 has a molecular weight of 601.98 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177201208 is sourced from PubChem (CID 177201208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).