4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine

C19H14FN7S — CID 68615365

IUPAC4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2cncnc2)n1
InChIInChI=1S/C19H14FN7S/c20-15-7-13(1-2-17(15)28-14-3-5-22-6-4-14)25-18-8-16(26-19(21)27-18)12-9-23-11-24-10-12/h1-11H,(H3,21,25,26,27)
InChIKeyDQSPOPUKCOMZLD-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.94
Rot. Bonds5

About 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine

4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine (PubChem CID 68615365) has the molecular formula C19H14FN7S and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine
PubChem CID68615365
Molecular FormulaC19H14FN7S
Molecular Weight391.44 g/mol
Exact Mass391.10
IUPAC Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2cncnc2)n1
InChIInChI=1S/C19H14FN7S/c20-15-7-13(1-2-17(15)28-14-3-5-22-6-4-14)25-18-8-16(26-19(21)27-18)12-9-23-11-24-10-12/h1-11H,(H3,21,25,26,27)
InChIKeyDQSPOPUKCOMZLD-UHFFFAOYSA-N
XLogP3.94
TPSA102.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine (CID 68615365) is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2cncnc2)n1.
What is the InChIKey of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine?
The InChIKey is DQSPOPUKCOMZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN7S/c20-15-7-13(1-2-17(15)28-14-3-5-22-6-4-14)25-18-8-16(26-19(21)27-18)12-9-23-11-24-10-12/h1-11H,(H3,21,25,26,27).
What are the key properties of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine?
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine has a molecular weight of 391.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyrimidin-5-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 68615365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).