methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate

C24H25N3O2S — CID 175588377

IUPACmethyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc2c(c(Nc3ccc(C4CC4)c4ccccc34)n1)CCC2
InChIInChI=1S/C24H25N3O2S/c1-29-22(28)13-14-30-24-26-20-8-4-7-19(20)23(27-24)25-21-12-11-16(15-9-10-15)17-5-2-3-6-18(17)21/h2-3,5-6,11-12,15H,4,7-10,13-14H2,1H3,(H,25,26,27)
InChIKeyJESBRFDDNLVUFR-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.39
Rot. Bonds7

About methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate

methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 175588377) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID175588377
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Namemethyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc2c(c(Nc3ccc(C4CC4)c4ccccc34)n1)CCC2
InChIInChI=1S/C24H25N3O2S/c1-29-22(28)13-14-30-24-26-20-8-4-7-19(20)23(27-24)25-21-12-11-16(15-9-10-15)17-5-2-3-6-18(17)21/h2-3,5-6,11-12,15H,4,7-10,13-14H2,1H3,(H,25,26,27)
InChIKeyJESBRFDDNLVUFR-UHFFFAOYSA-N
XLogP5.39
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 166518506
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
2-[(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 967599
methyl 2-(4-cyclohexylnaphthalen-1-yl)acetate
CID 23346484
methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate
CID 119056769
methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate
CID 80886345
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
methyl 5-(2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonylamino)pentanoate
CID 51126378

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate (CID 175588377) is methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate is COC(=O)CCSc1nc2c(c(Nc3ccc(C4CC4)c4ccccc34)n1)CCC2.
What is the InChIKey of methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is JESBRFDDNLVUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-29-22(28)13-14-30-24-26-20-8-4-7-19(20)23(27-24)25-21-12-11-16(15-9-10-15)17-5-2-3-6-18(17)21/h2-3,5-6,11-12,15H,4,7-10,13-14H2,1H3,(H,25,26,27).
What are the key properties of methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate?
methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate has a molecular weight of 419.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 175588377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).