[2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate

C34H33N7O6 — CID 87553683

IUPAC[2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5OC(=O)NC(C)(C)C)nc4)cc23)c1.O.O
InChIInChI=1S/C34H29N7O4.2H2O/c1-5-21-9-8-10-23(17-21)38-30-25-18-24(14-16-26(25)36-20-37-30)39-31(42)22-13-15-28(35-19-22)32(43)40-27-11-6-7-12-29(27)45-33(44)41-34(2,3)4;;/h1,6-20H,2-4H3,(H,39,42)(H,40,43)(H,41,44)(H,36,37,38);2*1H2
InChIKeyGWHZAAIQAHVHKT-UHFFFAOYSA-N
MW635.68 g/mol
LogP4.49
Rot. Bonds7

About [2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate

[2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate (PubChem CID 87553683) has the molecular formula C34H33N7O6 and a molecular weight of 635.68 g/mol. Its IUPAC name is [2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate.

Molecular Properties

Compound Name[2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate
PubChem CID87553683
Molecular FormulaC34H33N7O6
Molecular Weight635.68 g/mol
Exact Mass635.25
IUPAC Name[2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5OC(=O)NC(C)(C)C)nc4)cc23)c1.O.O
InChIInChI=1S/C34H29N7O4.2H2O/c1-5-21-9-8-10-23(17-21)38-30-25-18-24(14-16-26(25)36-20-37-30)39-31(42)22-13-15-28(35-19-22)32(43)40-27-11-6-7-12-29(27)45-33(44)41-34(2,3)4;;/h1,6-20H,2-4H3,(H,39,42)(H,40,43)(H,41,44)(H,36,37,38);2*1H2
InChIKeyGWHZAAIQAHVHKT-UHFFFAOYSA-N
XLogP4.49
TPSA210.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.68
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide
CID 58192003
2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide
CID 58191988
N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
CID 155806956
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 59142799
1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
CID 46176084
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide
CID 134487482
N-[4-(3-chloroanilino)quinazolin-6-yl]-3,4-diethoxybenzamide
CID 146946385
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate?
The IUPAC name of [2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate (CID 87553683) is [2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate.
What is the SMILES notation for [2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate?
The canonical SMILES for [2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate is C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5OC(=O)NC(C)(C)C)nc4)cc23)c1.O.O.
What is the InChIKey of [2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate?
The InChIKey is GWHZAAIQAHVHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N7O4.2H2O/c1-5-21-9-8-10-23(17-21)38-30-25-18-24(14-16-26(25)36-20-37-30)39-31(42)22-13-15-28(35-19-22)32(43)40-27-11-6-7-12-29(27)45-33(44)41-34(2,3)4;;/h1,6-20H,2-4H3,(H,39,42)(H,40,43)(H,41,44)(H,36,37,38);2*1H2.
What are the key properties of [2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate?
[2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate has a molecular weight of 635.68 g/mol, XLogP of 4.49, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate is sourced from PubChem (CID 87553683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).