CID 89260984

C23H22BClFN3O5 — CID 89260984

IUPAC—
SMILES[B]c1cc(F)c(Nc2ncnc3cc(OCC4CO[C@@H]5[C@@H](OC)CO[C@H]45)c(OC)cc23)cc1Cl
InChIInChI=1S/C23H22BClFN3O5/c1-30-18-3-12-16(27-10-28-23(12)29-17-5-14(25)13(24)4-15(17)26)6-19(18)32-7-11-8-33-22-20(31-2)9-34-21(11)22/h3-6,10-11,20-22H,7-9H2,1-2H3,(H,27,28,29)/t11?,20-,21+,22+/m0/s1
InChIKeyLZDPVTYECVZSDT-QOPSNYKOSA-N
MW485.71 g/mol
LogP2.78
Rot. Bonds7

About CID 89260984

CID 89260984 (PubChem CID 89260984) has the molecular formula C23H22BClFN3O5 and a molecular weight of 485.71 g/mol.

Molecular Properties

Compound NameCID 89260984
PubChem CID89260984
Molecular FormulaC23H22BClFN3O5
Molecular Weight485.71 g/mol
Exact Mass485.13
IUPAC Name—
SMILES[B]c1cc(F)c(Nc2ncnc3cc(OCC4CO[C@@H]5[C@@H](OC)CO[C@H]45)c(OC)cc23)cc1Cl
InChIInChI=1S/C23H22BClFN3O5/c1-30-18-3-12-16(27-10-28-23(12)29-17-5-14(25)13(24)4-15(17)26)6-19(18)32-7-11-8-33-22-20(31-2)9-34-21(11)22/h3-6,10-11,20-22H,7-9H2,1-2H3,(H,27,28,29)/t11?,20-,21+,22+/m0/s1
InChIKeyLZDPVTYECVZSDT-QOPSNYKOSA-N
XLogP2.78
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.71
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 66954904
7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 66954887
7-[[(3S,3aR,6S,6aS)-6-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 66838511
7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 77211319
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 58617011
7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 66838629
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 10347091
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 66838595
7-[[(3S,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-(4-bromo-3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 66838506
7-[[(3R,3aS,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(2,4-difluorophenyl)-6-methoxyquinazolin-4-amine
CID 66838602
N-(4-chloro-2-fluorophenyl)-7-[(4-cyclopentylmorpholin-2-yl)methoxy]-6-methoxyquinazolin-4-amine
CID 59779528
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(2,3-difluorophenyl)-6-methoxyquinazolin-4-amine
CID 58617000

Frequently Asked Questions

What is the IUPAC name of CID 89260984?
The IUPAC name of CID 89260984 (CID 89260984) is not available.
What is the SMILES notation for CID 89260984?
The canonical SMILES for CID 89260984 is [B]c1cc(F)c(Nc2ncnc3cc(OCC4CO[C@@H]5[C@@H](OC)CO[C@H]45)c(OC)cc23)cc1Cl.
What is the InChIKey of CID 89260984?
The InChIKey is LZDPVTYECVZSDT-QOPSNYKOSA-N. The full InChI is InChI=1S/C23H22BClFN3O5/c1-30-18-3-12-16(27-10-28-23(12)29-17-5-14(25)13(24)4-15(17)26)6-19(18)32-7-11-8-33-22-20(31-2)9-34-21(11)22/h3-6,10-11,20-22H,7-9H2,1-2H3,(H,27,28,29)/t11?,20-,21+,22+/m0/s1.
What are the key properties of CID 89260984?
CID 89260984 has a molecular weight of 485.71 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89260984 is sourced from PubChem (CID 89260984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).