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

C26H29F3N4O4S — CID 59663209

IUPAC2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C26H29F3N4O4S/c27-26(28,29)37-19-1-3-20(4-2-19)38(35,36)33-6-5-21-22(14-33)30-15-31-24(21)32-23(34)13-25-10-16-7-17(11-25)9-18(8-16)12-25/h1-4,15-18H,5-14H2,(H,30,31,32,34)
InChIKeyOKTIZSHEGBSHCV-UHFFFAOYSA-N
MW550.60 g/mol
LogP4.67
Rot. Bonds6

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

2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 59663209) has the molecular formula C26H29F3N4O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID59663209
Molecular FormulaC26H29F3N4O4S
Molecular Weight550.60 g/mol
Exact Mass550.19
IUPAC Name2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C26H29F3N4O4S/c27-26(28,29)37-19-1-3-20(4-2-19)38(35,36)33-6-5-21-22(14-33)30-15-31-24(21)32-23(34)13-25-10-16-7-17(11-25)9-18(8-16)12-25/h1-4,15-18H,5-14H2,(H,30,31,32,34)
InChIKeyOKTIZSHEGBSHCV-UHFFFAOYSA-N
XLogP4.67
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 59663209) is 2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is OKTIZSHEGBSHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4S/c27-26(28,29)37-19-1-3-20(4-2-19)38(35,36)33-6-5-21-22(14-33)30-15-31-24(21)32-23(34)13-25-10-16-7-17(11-25)9-18(8-16)12-25/h1-4,15-18H,5-14H2,(H,30,31,32,34).
What are the key properties of 2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
2-(1-adamantyl)-N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 550.60 g/mol, XLogP of 4.67, 6 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-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 59663209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).