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

C₂₃H₂₃N₃O₃S — CID 166518506

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 Name: Methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate
• PubChem CID: 166518506
• Molecular Formula: C₂₃H₂₃N₃O₃S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.15
• IUPAC Name: methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate
• SMILES: COC(=O)CCSc1nc2c(c(Nc3ccc(C4CC4)c4ccccc34)n1)COC2
• InChI: 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)
• InChIKey: HKJITOWMTKUGLG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).

Sources

• PubChem CID 166518506 — identifiers, structure, computed properties (public domain)

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