2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

C21H27N7O2S2 — CID 122491389

IUPAC2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCc1sc(-c2ccnc(OCCN3CCOCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C21H27N7O2S2/c1-13-19(14(2)32-21-25-16(22)12-17(23)26-21)27-20(31-13)15-3-4-24-18(11-15)30-10-7-28-5-8-29-9-6-28/h3-4,11-12,14H,5-10H2,1-2H3,(H4,22,23,25,26)/t14-/m0/s1
InChIKeyIDBJWUOWHRTZMU-AWEZNQCLSA-N
MW473.63 g/mol
LogP3.03
Rot. Bonds8

About 2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491389) has the molecular formula C21H27N7O2S2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491389
Molecular FormulaC21H27N7O2S2
Molecular Weight473.63 g/mol
Exact Mass473.17
IUPAC Name2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCc1sc(-c2ccnc(OCCN3CCOCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C21H27N7O2S2/c1-13-19(14(2)32-21-25-16(22)12-17(23)26-21)27-20(31-13)15-3-4-24-18(11-15)30-10-7-28-5-8-29-9-6-28/h3-4,11-12,14H,5-10H2,1-2H3,(H4,22,23,25,26)/t14-/m0/s1
InChIKeyIDBJWUOWHRTZMU-AWEZNQCLSA-N
XLogP3.03
TPSA125.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491389) is 2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is Cc1sc(-c2ccnc(OCCN3CCOCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is IDBJWUOWHRTZMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N7O2S2/c1-13-19(14(2)32-21-25-16(22)12-17(23)26-21)27-20(31-13)15-3-4-24-18(11-15)30-10-7-28-5-8-29-9-6-28/h3-4,11-12,14H,5-10H2,1-2H3,(H4,22,23,25,26)/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 473.63 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[5-methyl-2-[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).