N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

C26H32N4O5S — CID 59663187

IUPACN-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCc3c(ncnc3NC(=O)C34CC5CC(CC(C5)C3)C4)C2)c1
InChIInChI=1S/C26H32N4O5S/c1-34-19-3-4-22(35-2)23(10-19)36(32,33)30-6-5-20-21(14-30)27-15-28-24(20)29-25(31)26-11-16-7-17(12-26)9-18(8-16)13-26/h3-4,10,15-18H,5-9,11-14H2,1-2H3,(H,27,28,29,31)
InChIKeyLYVGJAFZVLXQCU-UHFFFAOYSA-N
MW512.63 g/mol
LogP3.40
Rot. Bonds6

About N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663187) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID59663187
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC NameN-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCc3c(ncnc3NC(=O)C34CC5CC(CC(C5)C3)C4)C2)c1
InChIInChI=1S/C26H32N4O5S/c1-34-19-3-4-22(35-2)23(10-19)36(32,33)30-6-5-20-21(14-30)27-15-28-24(20)29-25(31)26-11-16-7-17(12-26)9-18(8-16)13-26/h3-4,10,15-18H,5-9,11-14H2,1-2H3,(H,27,28,29,31)
InChIKeyLYVGJAFZVLXQCU-UHFFFAOYSA-N
XLogP3.40
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663187) is N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is COc1ccc(OC)c(S(=O)(=O)N2CCc3c(ncnc3NC(=O)C34CC5CC(CC(C5)C3)C4)C2)c1.
What is the InChIKey of N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is LYVGJAFZVLXQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-34-19-3-4-22(35-2)23(10-19)36(32,33)30-6-5-20-21(14-30)27-15-28-24(20)29-25(31)26-11-16-7-17(12-26)9-18(8-16)13-26/h3-4,10,15-18H,5-9,11-14H2,1-2H3,(H,27,28,29,31).
What are the key properties of N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2,5-dimethoxyphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).