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

C25H30N4O3S — CID 59663572

IUPACN-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESCc1ccccc1S(=O)(=O)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H30N4O3S/c1-16-4-2-3-5-22(16)33(31,32)29-7-6-20-21(14-29)26-15-27-23(20)28-24(30)25-11-17-8-18(12-25)10-19(9-17)13-25/h2-5,15,17-19H,6-14H2,1H3,(H,26,27,28,30)
InChIKeyKWGUBAQQXGPQAV-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.69
Rot. Bonds4

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

N-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663572) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID59663572
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESCc1ccccc1S(=O)(=O)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H30N4O3S/c1-16-4-2-3-5-22(16)33(31,32)29-7-6-20-21(14-29)26-15-27-23(20)28-24(30)25-11-17-8-18(12-25)10-19(9-17)13-25/h2-5,15,17-19H,6-14H2,1H3,(H,26,27,28,30)
InChIKeyKWGUBAQQXGPQAV-UHFFFAOYSA-N
XLogP3.69
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663572) is N-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is Cc1ccccc1S(=O)(=O)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of N-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is KWGUBAQQXGPQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-16-4-2-3-5-22(16)33(31,32)29-7-6-20-21(14-29)26-15-27-23(20)28-24(30)25-11-17-8-18(12-25)10-19(9-17)13-25/h2-5,15,17-19H,6-14H2,1H3,(H,26,27,28,30).
What are the key properties of N-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-methylphenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).