4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine

C23H26FN5O2 — CID 57394240

IUPAC4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H26FN5O2/c1-30-18-9-6-16(7-10-18)26-23-27-21(15-22(28-23)29-12-4-3-5-13-29)25-17-8-11-20(31-2)19(24)14-17/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,27,28)
InChIKeyBKSLIZMQZRUQNA-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.11
Rot. Bonds7

About 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine

4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 57394240) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID57394240
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H26FN5O2/c1-30-18-9-6-16(7-10-18)26-23-27-21(15-22(28-23)29-12-4-3-5-13-29)25-17-8-11-20(31-2)19(24)14-17/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,27,28)
InChIKeyBKSLIZMQZRUQNA-UHFFFAOYSA-N
XLogP5.11
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 57394240) is 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCCC3)n2)cc1.
What is the InChIKey of 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is BKSLIZMQZRUQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-30-18-9-6-16(7-10-18)26-23-27-21(15-22(28-23)29-12-4-3-5-13-29)25-17-8-11-20(31-2)19(24)14-17/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 423.49 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 57394240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).