1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one

C22H25FN6O — CID 90054795

IUPAC1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1
InChIInChI=1S/C22H25FN6O/c1-14(2)22(30)29-7-5-28(6-8-29)12-15-9-16(11-17(23)10-15)18-3-4-19-20(27-18)21(24)26-13-25-19/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H2,24,25,26)
InChIKeyGPDZVHFJEVNVLH-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.71
Rot. Bonds4

About 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 90054795) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID90054795
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1
InChIInChI=1S/C22H25FN6O/c1-14(2)22(30)29-7-5-28(6-8-29)12-15-9-16(11-17(23)10-15)18-3-4-19-20(27-18)21(24)26-13-25-19/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H2,24,25,26)
InChIKeyGPDZVHFJEVNVLH-UHFFFAOYSA-N
XLogP2.71
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one (CID 90054795) is 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1.
What is the InChIKey of 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is GPDZVHFJEVNVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-14(2)22(30)29-7-5-28(6-8-29)12-15-9-16(11-17(23)10-15)18-3-4-19-20(27-18)21(24)26-13-25-19/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 408.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 90054795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).