[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone

C27H31F3N4O3 — CID 59160096

IUPAC[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C27H31F3N4O3/c28-27(29,30)37-22-4-2-1-3-20(22)25(36)34-6-5-19-21(14-34)32-15-33-24(19)31-13-23(35)26-10-16-7-17(11-26)9-18(8-16)12-26/h1-4,15-18,23,35H,5-14H2,(H,31,32,33)
InChIKeyPDIRIFNZKBIPED-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.56
Rot. Bonds6

About [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone

[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 59160096) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID59160096
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC Name[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C27H31F3N4O3/c28-27(29,30)37-22-4-2-1-3-20(22)25(36)34-6-5-19-21(14-34)32-15-33-24(19)31-13-23(35)26-10-16-7-17(11-26)9-18(8-16)12-26/h1-4,15-18,23,35H,5-14H2,(H,31,32,33)
InChIKeyPDIRIFNZKBIPED-UHFFFAOYSA-N
XLogP4.56
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 59160096) is [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is PDIRIFNZKBIPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c28-27(29,30)37-22-4-2-1-3-20(22)25(36)34-6-5-19-21(14-34)32-15-33-24(19)31-13-23(35)26-10-16-7-17(11-26)9-18(8-16)12-26/h1-4,15-18,23,35H,5-14H2,(H,31,32,33).
What are the key properties of [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 516.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 59160096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).