N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C24H29FN4O2S — CID 59160046

IUPACN-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C24H29FN4O2S/c25-19-1-3-20(4-2-19)32(30,31)29-6-5-21-22(13-29)27-15-28-23(21)26-14-24-10-16-7-17(11-24)9-18(8-16)12-24/h1-4,15-18H,5-14H2,(H,26,27,28)
InChIKeyXFCSFELOEUGWGU-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.99
Rot. Bonds5

About N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 59160046) has the molecular formula C24H29FN4O2S and a molecular weight of 456.59 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID59160046
Molecular FormulaC24H29FN4O2S
Molecular Weight456.59 g/mol
Exact Mass456.20
IUPAC NameN-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C24H29FN4O2S/c25-19-1-3-20(4-2-19)32(30,31)29-6-5-21-22(13-29)27-15-28-23(21)26-14-24-10-16-7-17(11-24)9-18(8-16)12-24/h1-4,15-18H,5-14H2,(H,26,27,28)
InChIKeyXFCSFELOEUGWGU-UHFFFAOYSA-N
XLogP3.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160371
N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160276
N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160518
N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663471
N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160329
2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
CID 59663595
[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(3,5-dichlorophenyl)methanone
CID 59160215
N-(1-adamantylmethyl)-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160250
2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide
CID 59663267
3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol
CID 59160101
N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663333
6-(4-fluorophenyl)sulfonyl-7,8-dihydro-5H-1,6-naphthyridine
CID 61045177

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 59160046) is N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is O=S(=O)(c1ccc(F)cc1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is XFCSFELOEUGWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2S/c25-19-1-3-20(4-2-19)32(30,31)29-6-5-21-22(13-29)27-15-28-23(21)26-14-24-10-16-7-17(11-24)9-18(8-16)12-24/h1-4,15-18H,5-14H2,(H,26,27,28).
What are the key properties of N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 456.59 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59160046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).