6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine

C21H25FN6S — CID 10194481

IUPAC6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine
SMILESCCCN(CCC)c1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1
InChIInChI=1S/C21H25FN6S/c1-3-11-28(12-4-2)20-14-19(26-21(23)27-20)25-15-5-6-18(17(22)13-15)29-16-7-9-24-10-8-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H3,23,25,26,27)
InChIKeyRHHCSXGEGBNSBC-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.11
Rot. Bonds9

About 6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine

6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine (PubChem CID 10194481) has the molecular formula C21H25FN6S and a molecular weight of 412.54 g/mol. Its IUPAC name is 6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine
PubChem CID10194481
Molecular FormulaC21H25FN6S
Molecular Weight412.54 g/mol
Exact Mass412.18
IUPAC Name6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine
SMILESCCCN(CCC)c1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1
InChIInChI=1S/C21H25FN6S/c1-3-11-28(12-4-2)20-14-19(26-21(23)27-20)25-15-5-6-18(17(22)13-15)29-16-7-9-24-10-8-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H3,23,25,26,27)
InChIKeyRHHCSXGEGBNSBC-UHFFFAOYSA-N
XLogP5.11
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine (CID 10194481) is 6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine is CCCN(CCC)c1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1.
What is the InChIKey of 6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine?
The InChIKey is RHHCSXGEGBNSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6S/c1-3-11-28(12-4-2)20-14-19(26-21(23)27-20)25-15-5-6-18(17(22)13-15)29-16-7-9-24-10-8-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H3,23,25,26,27).
What are the key properties of 6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine?
6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine has a molecular weight of 412.54 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 10194481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).