[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone

C26H28F4N4O — CID 59160100

IUPAC[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(F)cc(C(F)(F)F)c1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C26H28F4N4O/c27-20-7-18(6-19(8-20)26(28,29)30)24(35)34-2-1-21-22(12-34)32-14-33-23(21)31-13-25-9-15-3-16(10-25)5-17(4-15)11-25/h6-8,14-17H,1-5,9-13H2,(H,31,32,33)
InChIKeyKBADDARMFIZNQU-UHFFFAOYSA-N
MW488.53 g/mol
LogP5.46
Rot. Bonds4

About [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone

[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 59160100) has the molecular formula C26H28F4N4O and a molecular weight of 488.53 g/mol. Its IUPAC name is [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID59160100
Molecular FormulaC26H28F4N4O
Molecular Weight488.53 g/mol
Exact Mass488.22
IUPAC Name[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(F)cc(C(F)(F)F)c1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C26H28F4N4O/c27-20-7-18(6-19(8-20)26(28,29)30)24(35)34-2-1-21-22(12-34)32-14-33-23(21)31-13-25-9-15-3-16(10-25)5-17(4-15)11-25/h6-8,14-17H,1-5,9-13H2,(H,31,32,33)
InChIKeyKBADDARMFIZNQU-UHFFFAOYSA-N
XLogP5.46
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 59160100) is [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(F)cc(C(F)(F)F)c1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is KBADDARMFIZNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O/c27-20-7-18(6-19(8-20)26(28,29)30)24(35)34-2-1-21-22(12-34)32-14-33-23(21)31-13-25-9-15-3-16(10-25)5-17(4-15)11-25/h6-8,14-17H,1-5,9-13H2,(H,31,32,33).
What are the key properties of [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone?
[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 488.53 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59160100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).