2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide

C25H29F3N4O4S — CID 59663330

IUPAC2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESCc1cc(S(=O)(=O)N2CCc3c(ncnc3NC(=O)CC34CC5CC(CC(C5)C3)C4)C2)c(C(F)(F)F)o1
InChIInChI=1S/C25H29F3N4O4S/c1-14-4-20(22(36-14)25(26,27)28)37(34,35)32-3-2-18-19(12-32)29-13-30-23(18)31-21(33)11-24-8-15-5-16(9-24)7-17(6-15)10-24/h4,13,15-17H,2-3,5-12H2,1H3,(H,29,30,31,33)
InChIKeyFXQQQPQAYOCLOC-UHFFFAOYSA-N
MW538.59 g/mol
LogP4.69
Rot. Bonds5

About 2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide

2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 59663330) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID59663330
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC Name2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESCc1cc(S(=O)(=O)N2CCc3c(ncnc3NC(=O)CC34CC5CC(CC(C5)C3)C4)C2)c(C(F)(F)F)o1
InChIInChI=1S/C25H29F3N4O4S/c1-14-4-20(22(36-14)25(26,27)28)37(34,35)32-3-2-18-19(12-32)29-13-30-23(18)31-21(33)11-24-8-15-5-16(9-24)7-17(6-15)10-24/h4,13,15-17H,2-3,5-12H2,1H3,(H,29,30,31,33)
InChIKeyFXQQQPQAYOCLOC-UHFFFAOYSA-N
XLogP4.69
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 59663330) is 2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is Cc1cc(S(=O)(=O)N2CCc3c(ncnc3NC(=O)CC34CC5CC(CC(C5)C3)C4)C2)c(C(F)(F)F)o1.
What is the InChIKey of 2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is FXQQQPQAYOCLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-14-4-20(22(36-14)25(26,27)28)37(34,35)32-3-2-18-19(12-32)29-13-30-23(18)31-21(33)11-24-8-15-5-16(9-24)7-17(6-15)10-24/h4,13,15-17H,2-3,5-12H2,1H3,(H,29,30,31,33).
What are the key properties of 2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 538.59 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[7-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 59663330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).