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

C25H29F3N4O3S — CID 59160177

IUPACN-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H29F3N4O3S/c26-25(27,28)35-19-1-3-20(4-2-19)36(33,34)32-6-5-21-22(13-32)30-15-31-23(21)29-14-24-10-16-7-17(11-24)9-18(8-16)12-24/h1-4,15-18H,5-14H2,(H,29,30,31)
InChIKeyZXUPYADBWIYHKY-UHFFFAOYSA-N
MW522.59 g/mol
LogP4.75
Rot. Bonds6

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

N-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 59160177) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID59160177
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC NameN-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H29F3N4O3S/c26-25(27,28)35-19-1-3-20(4-2-19)36(33,34)32-6-5-21-22(13-32)30-15-31-23(21)29-14-24-10-16-7-17(11-24)9-18(8-16)12-24/h1-4,15-18H,5-14H2,(H,29,30,31)
InChIKeyZXUPYADBWIYHKY-UHFFFAOYSA-N
XLogP4.75
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 59160177) is N-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of N-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is ZXUPYADBWIYHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3S/c26-25(27,28)35-19-1-3-20(4-2-19)36(33,34)32-6-5-21-22(13-32)30-15-31-23(21)29-14-24-10-16-7-17(11-24)9-18(8-16)12-24/h1-4,15-18H,5-14H2,(H,29,30,31).
What are the key properties of N-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 522.59 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59160177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).