2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

C26H26FN7S — CID 167542926

IUPAC2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(F)c(CN5CCSCC5)c4)n3)n2)n1
InChIInChI=1S/C26H26FN7S/c1-18-3-2-4-22(30-18)26-29-10-8-24(33-26)31-23-7-9-28-25(32-23)16-19-5-6-21(27)20(15-19)17-34-11-13-35-14-12-34/h2-10,15H,11-14,16-17H2,1H3,(H,28,29,31,32,33)
InChIKeyBKQWGCBDEUJRDI-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.66
Rot. Bonds7

About 2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (PubChem CID 167542926) has the molecular formula C26H26FN7S and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
PubChem CID167542926
Molecular FormulaC26H26FN7S
Molecular Weight487.61 g/mol
Exact Mass487.20
IUPAC Name2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(F)c(CN5CCSCC5)c4)n3)n2)n1
InChIInChI=1S/C26H26FN7S/c1-18-3-2-4-22(30-18)26-29-10-8-24(33-26)31-23-7-9-28-25(32-23)16-19-5-6-21(27)20(15-19)17-34-11-13-35-14-12-34/h2-10,15H,11-14,16-17H2,1H3,(H,28,29,31,32,33)
InChIKeyBKQWGCBDEUJRDI-UHFFFAOYSA-N
XLogP4.66
TPSA79.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (CID 167542926) is 2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(F)c(CN5CCSCC5)c4)n3)n2)n1.
What is the InChIKey of 2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The InChIKey is BKQWGCBDEUJRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7S/c1-18-3-2-4-22(30-18)26-29-10-8-24(33-26)31-23-7-9-28-25(32-23)16-19-5-6-21(27)20(15-19)17-34-11-13-35-14-12-34/h2-10,15H,11-14,16-17H2,1H3,(H,28,29,31,32,33).
What are the key properties of 2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine has a molecular weight of 487.61 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 167542926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).