methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate

C23H23N3O3S — CID 166518506

IUPACmethyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc2c(c(Nc3ccc(C4CC4)c4ccccc34)n1)COC2
InChIInChI=1S/C23H23N3O3S/c1-28-21(27)10-11-30-23-25-20-13-29-12-18(20)22(26-23)24-19-9-8-15(14-6-7-14)16-4-2-3-5-17(16)19/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,24,25,26)
InChIKeyHKJITOWMTKUGLG-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.94
Rot. Bonds7

About methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate

methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 166518506) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID166518506
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Namemethyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc2c(c(Nc3ccc(C4CC4)c4ccccc34)n1)COC2
InChIInChI=1S/C23H23N3O3S/c1-28-21(27)10-11-30-23-25-20-13-29-12-18(20)22(26-23)24-19-9-8-15(14-6-7-14)16-4-2-3-5-17(16)19/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,24,25,26)
InChIKeyHKJITOWMTKUGLG-UHFFFAOYSA-N
XLogP4.94
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

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]quinazolin-2-yl]sulfanylpropanoate
CID 175345383
methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate
CID 175345296
methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate
CID 175345322
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
methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 59763691
methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate
CID 80886345
(4-cyclopropylnaphthalen-1-yl)carbamic acid
CID 151361563
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
methyl 2-(4-cyclohexylnaphthalen-1-yl)acetate
CID 23346484
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide
CID 851328

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate (CID 166518506) is methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate is COC(=O)CCSc1nc2c(c(Nc3ccc(C4CC4)c4ccccc34)n1)COC2.
What is the InChIKey of methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is HKJITOWMTKUGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-28-21(27)10-11-30-23-25-20-13-29-12-18(20)22(26-23)24-19-9-8-15(14-6-7-14)16-4-2-3-5-17(16)19/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,24,25,26).
What are the key properties of methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate?
methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate has a molecular weight of 421.52 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 166518506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).