tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate

C34H30N6O5S — CID 58191998

IUPACtert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate
SMILESC#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)Nc5ccccc5NC(=O)OC(C)(C)C)c4)cc23)c1
InChIInChI=1S/C34H30N6O5S/c1-5-23-9-8-10-25(19-23)37-32-27-20-26(14-15-28(27)35-22-36-32)46(43,44)40-18-17-24(21-40)13-16-31(41)38-29-11-6-7-12-30(29)39-33(42)45-34(2,3)4/h1,6-22H,2-4H3,(H,38,41)(H,39,42)(H,35,36,37)/b16-13+
InChIKeyPWRVUUANRQNPRJ-DTQAZKPQSA-N
MW634.72 g/mol
LogP6.39
Rot. Bonds8

About tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate (PubChem CID 58191998) has the molecular formula C34H30N6O5S and a molecular weight of 634.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate
PubChem CID58191998
Molecular FormulaC34H30N6O5S
Molecular Weight634.72 g/mol
Exact Mass634.20
IUPAC Nametert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate
SMILESC#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)Nc5ccccc5NC(=O)OC(C)(C)C)c4)cc23)c1
InChIInChI=1S/C34H30N6O5S/c1-5-23-9-8-10-25(19-23)37-32-27-20-26(14-15-28(27)35-22-36-32)46(43,44)40-18-17-24(21-40)13-16-31(41)38-29-11-6-7-12-30(29)39-33(42)45-34(2,3)4/h1,6-22H,2-4H3,(H,38,41)(H,39,42)(H,35,36,37)/b16-13+
InChIKeyPWRVUUANRQNPRJ-DTQAZKPQSA-N
XLogP6.39
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
CID 76720225
tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate
CID 86630028
tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
CID 66646278
tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate
CID 68633966
tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
CID 68529654
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 59142799
[2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate
CID 87553683
4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide
CID 58192003
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
CID 59382772
2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide
CID 58191988

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate (CID 58191998) is tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate is C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)Nc5ccccc5NC(=O)OC(C)(C)C)c4)cc23)c1.
What is the InChIKey of tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate?
The InChIKey is PWRVUUANRQNPRJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C34H30N6O5S/c1-5-23-9-8-10-25(19-23)37-32-27-20-26(14-15-28(27)35-22-36-32)46(43,44)40-18-17-24(21-40)13-16-31(41)38-29-11-6-7-12-30(29)39-33(42)45-34(2,3)4/h1,6-22H,2-4H3,(H,38,41)(H,39,42)(H,35,36,37)/b16-13+.
What are the key properties of tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate has a molecular weight of 634.72 g/mol, XLogP of 6.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58191998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).