4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide

C21H24FN7O — CID 72704337

IUPAC4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1
InChIInChI=1S/C21H24FN7O/c1-27(2)21(30)29-7-5-28(6-8-29)12-14-9-15(11-16(22)10-14)17-3-4-18-19(26-17)20(23)25-13-24-18/h3-4,9-11,13H,5-8,12H2,1-2H3,(H2,23,24,25)
InChIKeyNVBXIZGRLNHTKU-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.21
Rot. Bonds3

About 4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide

4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 72704337) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID72704337
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1
InChIInChI=1S/C21H24FN7O/c1-27(2)21(30)29-7-5-28(6-8-29)12-14-9-15(11-16(22)10-14)17-3-4-18-19(26-17)20(23)25-13-24-18/h3-4,9-11,13H,5-8,12H2,1-2H3,(H2,23,24,25)
InChIKeyNVBXIZGRLNHTKU-UHFFFAOYSA-N
XLogP2.21
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (CID 72704337) is 4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1.
What is the InChIKey of 4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is NVBXIZGRLNHTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-27(2)21(30)29-7-5-28(6-8-29)12-14-9-15(11-16(22)10-14)17-3-4-18-19(26-17)20(23)25-13-24-18/h3-4,9-11,13H,5-8,12H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 72704337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).