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

C26H32N4O4S — CID 59663154

IUPAC2-(1-adamantyl)-N-[7-(4-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(ncnc3NC(=O)CC34CC5CC(CC(C5)C3)C4)C2)cc1
InChIInChI=1S/C26H32N4O4S/c1-34-20-2-4-21(5-3-20)35(32,33)30-7-6-22-23(15-30)27-16-28-25(22)29-24(31)14-26-11-17-8-18(12-26)10-19(9-17)13-26/h2-5,16-19H,6-15H2,1H3,(H,27,28,29,31)
InChIKeyZWKUYDAJKUMSFQ-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.78
Rot. Bonds6

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

2-(1-adamantyl)-N-[7-(4-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 59663154) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-(4-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[7-(4-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID59663154
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name2-(1-adamantyl)-N-[7-(4-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(ncnc3NC(=O)CC34CC5CC(CC(C5)C3)C4)C2)cc1
InChIInChI=1S/C26H32N4O4S/c1-34-20-2-4-21(5-3-20)35(32,33)30-7-6-22-23(15-30)27-16-28-25(22)29-24(31)14-26-11-17-8-18(12-26)10-19(9-17)13-26/h2-5,16-19H,6-15H2,1H3,(H,27,28,29,31)
InChIKeyZWKUYDAJKUMSFQ-UHFFFAOYSA-N
XLogP3.78
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.78
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-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[7-(4-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 59663154) is 2-(1-adamantyl)-N-[7-(4-methoxyphenyl)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-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[7-(4-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is COc1ccc(S(=O)(=O)N2CCc3c(ncnc3NC(=O)CC34CC5CC(CC(C5)C3)C4)C2)cc1.
What is the InChIKey of 2-(1-adamantyl)-N-[7-(4-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is ZWKUYDAJKUMSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-34-20-2-4-21(5-3-20)35(32,33)30-7-6-22-23(15-30)27-16-28-25(22)29-24(31)14-26-11-17-8-18(12-26)10-19(9-17)13-26/h2-5,16-19H,6-15H2,1H3,(H,27,28,29,31).
What are the key properties of 2-(1-adamantyl)-N-[7-(4-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
2-(1-adamantyl)-N-[7-(4-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 496.63 g/mol, XLogP of 3.78, 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-methoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 59663154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).