4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine

C21H24FN7S — CID 10238078

IUPAC4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(NC2CCCC[C@H]2N)n1
InChIInChI=1S/C21H24FN7S/c22-15-11-13(5-6-18(15)30-14-7-9-25-10-8-14)26-19-12-20(29-21(24)28-19)27-17-4-2-1-3-16(17)23/h5-12,16-17H,1-4,23H2,(H4,24,26,27,28,29)/t16-,17?/m1/s1
InChIKeyBVGZONSWIDQIOW-TZHYSIJRSA-N
MW425.54 g/mol
LogP4.17
Rot. Bonds6

About 4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine

4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine (PubChem CID 10238078) has the molecular formula C21H24FN7S and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
PubChem CID10238078
Molecular FormulaC21H24FN7S
Molecular Weight425.54 g/mol
Exact Mass425.18
IUPAC Name4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(NC2CCCC[C@H]2N)n1
InChIInChI=1S/C21H24FN7S/c22-15-11-13(5-6-18(15)30-14-7-9-25-10-8-14)26-19-12-20(29-21(24)28-19)27-17-4-2-1-3-16(17)23/h5-12,16-17H,1-4,23H2,(H4,24,26,27,28,29)/t16-,17?/m1/s1
InChIKeyBVGZONSWIDQIOW-TZHYSIJRSA-N
XLogP4.17
TPSA114.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine (CID 10238078) is 4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine is Nc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(NC2CCCC[C@H]2N)n1.
What is the InChIKey of 4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine?
The InChIKey is BVGZONSWIDQIOW-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H24FN7S/c22-15-11-13(5-6-18(15)30-14-7-9-25-10-8-14)26-19-12-20(29-21(24)28-19)27-17-4-2-1-3-16(17)23/h5-12,16-17H,1-4,23H2,(H4,24,26,27,28,29)/t16-,17?/m1/s1.
What are the key properties of 4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine?
4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine has a molecular weight of 425.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 10238078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).