1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone

C26H36F3N5O — CID 59160147

IUPAC1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(C(F)(F)F)CC1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C26H36F3N5O/c27-26(28,29)20-1-4-33(5-2-20)14-24(35)34-6-3-21-23(13-34)31-15-32-25(21)30-12-22-18-8-16-7-17(10-18)11-19(22)9-16/h15-20,22H,1-14H2,(H,30,31,32)
InChIKeyCXSUMURPFSSVED-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.12
Rot. Bonds5

About 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone

1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 59160147) has the molecular formula C26H36F3N5O and a molecular weight of 491.60 g/mol. Its IUPAC name is 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID59160147
Molecular FormulaC26H36F3N5O
Molecular Weight491.60 g/mol
Exact Mass491.29
IUPAC Name1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(C(F)(F)F)CC1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C26H36F3N5O/c27-26(28,29)20-1-4-33(5-2-20)14-24(35)34-6-3-21-23(13-34)31-15-32-25(21)30-12-22-18-8-16-7-17(10-18)11-19(22)9-16/h15-20,22H,1-14H2,(H,30,31,32)
InChIKeyCXSUMURPFSSVED-UHFFFAOYSA-N
XLogP4.12
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone (CID 59160147) is 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone is O=C(CN1CCC(C(F)(F)F)CC1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1.
What is the InChIKey of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is CXSUMURPFSSVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N5O/c27-26(28,29)20-1-4-33(5-2-20)14-24(35)34-6-3-21-23(13-34)31-15-32-25(21)30-12-22-18-8-16-7-17(10-18)11-19(22)9-16/h15-20,22H,1-14H2,(H,30,31,32).
What are the key properties of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone?
1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 491.60 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 59160147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).