5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine

C21H26FN7 — CID 122180040

IUPAC5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnn(-c2cccc(Nc3ncc(F)c(NC[C@@H]4CCCN(C)C4)n3)c2)c1
InChIInChI=1S/C21H26FN7/c1-15-10-25-29(13-15)18-7-3-6-17(9-18)26-21-24-12-19(22)20(27-21)23-11-16-5-4-8-28(2)14-16/h3,6-7,9-10,12-13,16H,4-5,8,11,14H2,1-2H3,(H2,23,24,26,27)/t16-/m0/s1
InChIKeyXHTFKFQFEADGGR-INIZCTEOSA-N
MW395.49 g/mol
LogP3.61
Rot. Bonds6

About 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine

5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 122180040) has the molecular formula C21H26FN7 and a molecular weight of 395.49 g/mol. Its IUPAC name is 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID122180040
Molecular FormulaC21H26FN7
Molecular Weight395.49 g/mol
Exact Mass395.22
IUPAC Name5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnn(-c2cccc(Nc3ncc(F)c(NC[C@@H]4CCCN(C)C4)n3)c2)c1
InChIInChI=1S/C21H26FN7/c1-15-10-25-29(13-15)18-7-3-6-17(9-18)26-21-24-12-19(22)20(27-21)23-11-16-5-4-8-28(2)14-16/h3,6-7,9-10,12-13,16H,4-5,8,11,14H2,1-2H3,(H2,23,24,26,27)/t16-/m0/s1
InChIKeyXHTFKFQFEADGGR-INIZCTEOSA-N
XLogP3.61
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine (CID 122180040) is 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cnn(-c2cccc(Nc3ncc(F)c(NC[C@@H]4CCCN(C)C4)n3)c2)c1.
What is the InChIKey of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is XHTFKFQFEADGGR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26FN7/c1-15-10-25-29(13-15)18-7-3-6-17(9-18)26-21-24-12-19(22)20(27-21)23-11-16-5-4-8-28(2)14-16/h3,6-7,9-10,12-13,16H,4-5,8,11,14H2,1-2H3,(H2,23,24,26,27)/t16-/m0/s1.
What are the key properties of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 395.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(4-methylpyrazol-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122180040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).