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

C26H30F2N4O4S — CID 69268998

IUPAC2-(1-adamantyl)-N-[7-[4-(difluoromethoxy)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)cc1)C2
InChIInChI=1S/C26H30F2N4O4S/c27-25(28)36-19-1-3-20(4-2-19)37(34,35)32-6-5-21-22(14-32)29-15-30-24(21)31-23(33)13-26-10-16-7-17(11-26)9-18(8-16)12-26/h1-4,15-18,25H,5-14H2,(H,29,30,31,33)
InChIKeyBWKGMVXZBDRYOY-UHFFFAOYSA-N
MW532.61 g/mol
LogP4.37
Rot. Bonds7

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

2-(1-adamantyl)-N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 69268998) has the molecular formula C26H30F2N4O4S and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID69268998
Molecular FormulaC26H30F2N4O4S
Molecular Weight532.61 g/mol
Exact Mass532.20
IUPAC Name2-(1-adamantyl)-N-[7-[4-(difluoromethoxy)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)cc1)C2
InChIInChI=1S/C26H30F2N4O4S/c27-25(28)36-19-1-3-20(4-2-19)37(34,35)32-6-5-21-22(14-32)29-15-30-24(21)31-23(33)13-26-10-16-7-17(11-26)9-18(8-16)12-26/h1-4,15-18,25H,5-14H2,(H,29,30,31,33)
InChIKeyBWKGMVXZBDRYOY-UHFFFAOYSA-N
XLogP4.37
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 69268998) is 2-(1-adamantyl)-N-[7-[4-(difluoromethoxy)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-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[7-[4-(difluoromethoxy)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)cc1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is BWKGMVXZBDRYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O4S/c27-25(28)36-19-1-3-20(4-2-19)37(34,35)32-6-5-21-22(14-32)29-15-30-24(21)31-23(33)13-26-10-16-7-17(11-26)9-18(8-16)12-26/h1-4,15-18,25H,5-14H2,(H,29,30,31,33).
What are the key properties of 2-(1-adamantyl)-N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
2-(1-adamantyl)-N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 532.61 g/mol, XLogP of 4.37, 7 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-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 69268998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).