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

C27H32F2N4O4S — CID 59663303

IUPAC2-(1-adamantyl)-N-[7-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(S(=O)(=O)Cc1cccc(OC(F)F)c1)C2
InChIInChI=1S/C27H32F2N4O4S/c28-26(29)37-21-3-1-2-17(9-21)15-38(35,36)33-5-4-22-23(14-33)30-16-31-25(22)32-24(34)13-27-10-18-6-19(11-27)8-20(7-18)12-27/h1-3,9,16,18-20,26H,4-8,10-15H2,(H,30,31,32,34)
InChIKeyWBPXNUYAEVUWQL-UHFFFAOYSA-N
MW546.64 g/mol
LogP4.51
Rot. Bonds8

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

2-(1-adamantyl)-N-[7-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 59663303) has the molecular formula C27H32F2N4O4S and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[7-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID59663303
Molecular FormulaC27H32F2N4O4S
Molecular Weight546.64 g/mol
Exact Mass546.21
IUPAC Name2-(1-adamantyl)-N-[7-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(S(=O)(=O)Cc1cccc(OC(F)F)c1)C2
InChIInChI=1S/C27H32F2N4O4S/c28-26(29)37-21-3-1-2-17(9-21)15-38(35,36)33-5-4-22-23(14-33)30-16-31-25(22)32-24(34)13-27-10-18-6-19(11-27)8-20(7-18)12-27/h1-3,9,16,18-20,26H,4-8,10-15H2,(H,30,31,32,34)
InChIKeyWBPXNUYAEVUWQL-UHFFFAOYSA-N
XLogP4.51
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 54.51
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-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[7-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 59663303) is 2-(1-adamantyl)-N-[7-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[7-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[7-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(S(=O)(=O)Cc1cccc(OC(F)F)c1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[7-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is WBPXNUYAEVUWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O4S/c28-26(29)37-21-3-1-2-17(9-21)15-38(35,36)33-5-4-22-23(14-33)30-16-31-25(22)32-24(34)13-27-10-18-6-19(11-27)8-20(7-18)12-27/h1-3,9,16,18-20,26H,4-8,10-15H2,(H,30,31,32,34).
What are the key properties of 2-(1-adamantyl)-N-[7-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
2-(1-adamantyl)-N-[7-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 546.64 g/mol, XLogP of 4.51, 8 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-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 59663303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).