methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate

C26H24FN3O2S — CID 175345296

IUPACmethyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate
SMILESCOC(=O)CCCSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2ccc(F)cc2n1
InChIInChI=1S/C26H24FN3O2S/c1-32-24(31)7-4-14-33-26-29-23-15-17(27)10-11-21(23)25(30-26)28-22-13-12-18(16-8-9-16)19-5-2-3-6-20(19)22/h2-3,5-6,10-13,15-16H,4,7-9,14H2,1H3,(H,28,29,30)
InChIKeyJEGZQRVVVXPSKQ-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.59
Rot. Bonds8

About methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate

methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate (PubChem CID 175345296) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate
PubChem CID175345296
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC Namemethyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate
SMILESCOC(=O)CCCSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2ccc(F)cc2n1
InChIInChI=1S/C26H24FN3O2S/c1-32-24(31)7-4-14-33-26-29-23-15-17(27)10-11-21(23)25(30-26)28-22-13-12-18(16-8-9-16)19-5-2-3-6-20(19)22/h2-3,5-6,10-13,15-16H,4,7-9,14H2,1H3,(H,28,29,30)
InChIKeyJEGZQRVVVXPSKQ-UHFFFAOYSA-N
XLogP6.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate with MolForge

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Related Compounds

methyl 3-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylpropanoate
CID 175345383
methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate
CID 175345322
methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate
CID 175588377
methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 166518506
methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 175828203
2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid
CID 177381296
2-cyclopropyl-N-(2,4-difluorophenyl)quinoline-4-carboxamide
CID 9209411
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 40766769
methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 18776453
methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate
CID 169087846
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
methyl 2-(4-cyclohexylnaphthalen-1-yl)acetate
CID 23346484

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate?
The IUPAC name of methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate (CID 175345296) is methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate is COC(=O)CCCSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2ccc(F)cc2n1.
What is the InChIKey of methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate?
The InChIKey is JEGZQRVVVXPSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-32-24(31)7-4-14-33-26-29-23-15-17(27)10-11-21(23)25(30-26)28-22-13-12-18(16-8-9-16)19-5-2-3-6-20(19)22/h2-3,5-6,10-13,15-16H,4,7-9,14H2,1H3,(H,28,29,30).
What are the key properties of methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate?
methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate has a molecular weight of 461.56 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate is sourced from PubChem (CID 175345296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).