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

C24H28ClFN4O2S — CID 59160371

IUPACN-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C24H28ClFN4O2S/c25-20-8-18(1-2-21(20)26)33(31,32)30-4-3-19-22(12-30)28-14-29-23(19)27-13-24-9-15-5-16(10-24)7-17(6-15)11-24/h1-2,8,14-17H,3-7,9-13H2,(H,27,28,29)
InChIKeyJRTJCZDOLKOLJU-UHFFFAOYSA-N
MW491.03 g/mol
LogP4.64
Rot. Bonds5

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

N-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 59160371) has the molecular formula C24H28ClFN4O2S and a molecular weight of 491.03 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID59160371
Molecular FormulaC24H28ClFN4O2S
Molecular Weight491.03 g/mol
Exact Mass490.16
IUPAC NameN-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C24H28ClFN4O2S/c25-20-8-18(1-2-21(20)26)33(31,32)30-4-3-19-22(12-30)28-14-29-23(19)27-13-24-9-15-5-16(10-24)7-17(6-15)11-24/h1-2,8,14-17H,3-7,9-13H2,(H,27,28,29)
InChIKeyJRTJCZDOLKOLJU-UHFFFAOYSA-N
XLogP4.64
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160046
N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160518
[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(3,5-dichlorophenyl)methanone
CID 59160215
N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160329
N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663614
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-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 59160100
N-(1-adamantylmethyl)-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160250
[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopentylmethanone
CID 59160145
N-[7-(2-oxochromen-6-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663333
N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663471

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 59160371) is N-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is O=S(=O)(c1ccc(F)c(Cl)c1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of N-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is JRTJCZDOLKOLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O2S/c25-20-8-18(1-2-21(20)26)33(31,32)30-4-3-19-22(12-30)28-14-29-23(19)27-13-24-9-15-5-16(10-24)7-17(6-15)11-24/h1-2,8,14-17H,3-7,9-13H2,(H,27,28,29).
What are the key properties of N-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 491.03 g/mol, XLogP of 4.64, 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-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59160371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).