2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

C20H25N7OS2 — CID 122491596

IUPAC2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCc1sc(-c2ccnc(OCCN3CCC3)c2)nc1[C@@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C20H25N7OS2/c1-12-18(13(2)30-20-24-15(21)11-16(22)25-20)26-19(29-12)14-4-5-23-17(10-14)28-9-8-27-6-3-7-27/h4-5,10-11,13H,3,6-9H2,1-2H3,(H4,21,22,24,25)/t13-/m1/s1
InChIKeyDAEVFIQHYQLFRU-CYBMUJFWSA-N
MW443.60 g/mol
LogP3.41
Rot. Bonds8

About 2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491596) has the molecular formula C20H25N7OS2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491596
Molecular FormulaC20H25N7OS2
Molecular Weight443.60 g/mol
Exact Mass443.16
IUPAC Name2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCc1sc(-c2ccnc(OCCN3CCC3)c2)nc1[C@@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C20H25N7OS2/c1-12-18(13(2)30-20-24-15(21)11-16(22)25-20)26-19(29-12)14-4-5-23-17(10-14)28-9-8-27-6-3-7-27/h4-5,10-11,13H,3,6-9H2,1-2H3,(H4,21,22,24,25)/t13-/m1/s1
InChIKeyDAEVFIQHYQLFRU-CYBMUJFWSA-N
XLogP3.41
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491596) is 2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is Cc1sc(-c2ccnc(OCCN3CCC3)c2)nc1[C@@H](C)Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is DAEVFIQHYQLFRU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25N7OS2/c1-12-18(13(2)30-20-24-15(21)11-16(22)25-20)26-19(29-12)14-4-5-23-17(10-14)28-9-8-27-6-3-7-27/h4-5,10-11,13H,3,6-9H2,1-2H3,(H4,21,22,24,25)/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 443.60 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).