N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C25H30BrFN4 — CID 59160329

IUPACN-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFc1ccc(Br)cc1CN1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H30BrFN4/c26-20-1-2-22(27)19(8-20)12-31-4-3-21-23(13-31)29-15-30-24(21)28-14-25-9-16-5-17(10-25)7-18(6-16)11-25/h1-2,8,15-18H,3-7,9-14H2,(H,28,29,30)
InChIKeyXGWNQNMFVYLAKP-UHFFFAOYSA-N
MW485.45 g/mol
LogP5.56
Rot. Bonds5

About N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 59160329) has the molecular formula C25H30BrFN4 and a molecular weight of 485.45 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID59160329
Molecular FormulaC25H30BrFN4
Molecular Weight485.45 g/mol
Exact Mass484.16
IUPAC NameN-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFc1ccc(Br)cc1CN1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H30BrFN4/c26-20-1-2-22(27)19(8-20)12-31-4-3-21-23(13-31)29-15-30-24(21)28-14-25-9-16-5-17(10-25)7-18(6-16)11-25/h1-2,8,15-18H,3-7,9-14H2,(H,28,29,30)
InChIKeyXGWNQNMFVYLAKP-UHFFFAOYSA-N
XLogP5.56
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 59160329) is N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is Fc1ccc(Br)cc1CN1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is XGWNQNMFVYLAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrFN4/c26-20-1-2-22(27)19(8-20)12-31-4-3-21-23(13-31)29-15-30-24(21)28-14-25-9-16-5-17(10-25)7-18(6-16)11-25/h1-2,8,15-18H,3-7,9-14H2,(H,28,29,30).
What are the key properties of N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 485.45 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59160329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).