CID 142852608

C29H28Cl2IN4O4- — CID 142852608

IUPAC—
SMILESCCC(C(=O)N1CC(COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)OC[I-]1)c1ccccc1
InChIInChI=1S/C29H28Cl2IN4O4/c1-3-21(18-7-5-4-6-8-18)29(37)36-14-20(40-16-32-36)15-39-27-13-25-22(12-26(27)38-2)28(34-17-33-25)35-19-9-10-23(30)24(31)11-19/h4-13,17,20-21H,3,14-16H2,1-2H3,(H,33,34,35)/q-1
InChIKeyKPOSGVPPBAFFRU-UHFFFAOYSA-N
MW694.38 g/mol
LogP3.45
Rot. Bonds9

About CID 142852608

CID 142852608 (PubChem CID 142852608) has the molecular formula C29H28Cl2IN4O4- and a molecular weight of 694.38 g/mol.

Molecular Properties

Compound NameCID 142852608
PubChem CID142852608
Molecular FormulaC29H28Cl2IN4O4-
Molecular Weight694.38 g/mol
Exact Mass693.05
IUPAC Name—
SMILESCCC(C(=O)N1CC(COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)OC[I-]1)c1ccccc1
InChIInChI=1S/C29H28Cl2IN4O4/c1-3-21(18-7-5-4-6-8-18)29(37)36-14-20(40-16-32-36)15-39-27-13-25-22(12-26(27)38-2)28(34-17-33-25)35-19-9-10-23(30)24(31)11-19/h4-13,17,20-21H,3,14-16H2,1-2H3,(H,33,34,35)/q-1
InChIKeyKPOSGVPPBAFFRU-UHFFFAOYSA-N
XLogP3.45
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

7-[[4-[diazo(ethylamino)methyl]morpholin-2-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 163576178
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829
7-[[4-(5-aminopentyl)morpholin-2-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 142852402
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 10073562
7-[[(8aR)-1,3,5,6,8,8a-hexahydro-[1,3]thiazolo[4,3-c][1,4]oxazin-6-yl]methoxy]-N-(4-chloro-3-methylphenyl)-6-methoxyquinazolin-4-amine
CID 58013770
4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol
CID 142852291
7-[(4-butylsulfonylmorpholin-4-ium-2-yl)methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 142852602
4-(3,4-dichloroanilino)-7-[(4-ethylmorpholin-2-yl)methoxy]quinazolin-6-ol
CID 66838580
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
N-(3,4-dichlorophenyl)-7-[(4-ethyl-1-propylpiperazin-2-yl)methoxy]-6-methoxyquinazolin-4-amine
CID 70795309
tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate
CID 142675028
[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638

Frequently Asked Questions

What is the IUPAC name of CID 142852608?
The IUPAC name of CID 142852608 (CID 142852608) is not available.
What is the SMILES notation for CID 142852608?
The canonical SMILES for CID 142852608 is CCC(C(=O)N1CC(COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)OC[I-]1)c1ccccc1.
What is the InChIKey of CID 142852608?
The InChIKey is KPOSGVPPBAFFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2IN4O4/c1-3-21(18-7-5-4-6-8-18)29(37)36-14-20(40-16-32-36)15-39-27-13-25-22(12-26(27)38-2)28(34-17-33-25)35-19-9-10-23(30)24(31)11-19/h4-13,17,20-21H,3,14-16H2,1-2H3,(H,33,34,35)/q-1.
What are the key properties of CID 142852608?
CID 142852608 has a molecular weight of 694.38 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142852608 is sourced from PubChem (CID 142852608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).