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

C24H32N6O3S2 — CID 122491375

IUPAC2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCCc1sc(-c2ccc(OC)c(OCCN3CCOCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C24H32N6O3S2/c1-4-19-22(15(2)34-24-27-20(25)14-21(26)28-24)29-23(35-19)16-5-6-17(31-3)18(13-16)33-12-9-30-7-10-32-11-8-30/h5-6,13-15H,4,7-12H2,1-3H3,(H4,25,26,27,28)/t15-/m0/s1
InChIKeyVSXRNBNOJZRPBL-HNNXBMFYSA-N
MW516.69 g/mol
LogP3.90
Rot. Bonds10

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

2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491375) has the molecular formula C24H32N6O3S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491375
Molecular FormulaC24H32N6O3S2
Molecular Weight516.69 g/mol
Exact Mass516.20
IUPAC Name2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCCc1sc(-c2ccc(OC)c(OCCN3CCOCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C24H32N6O3S2/c1-4-19-22(15(2)34-24-27-20(25)14-21(26)28-24)29-23(35-19)16-5-6-17(31-3)18(13-16)33-12-9-30-7-10-32-11-8-30/h5-6,13-15H,4,7-12H2,1-3H3,(H4,25,26,27,28)/t15-/m0/s1
InChIKeyVSXRNBNOJZRPBL-HNNXBMFYSA-N
XLogP3.90
TPSA121.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 53.90
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-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491375) is 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is CCc1sc(-c2ccc(OC)c(OCCN3CCOCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is VSXRNBNOJZRPBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H32N6O3S2/c1-4-19-22(15(2)34-24-27-20(25)14-21(26)28-24)29-23(35-19)16-5-6-17(31-3)18(13-16)33-12-9-30-7-10-32-11-8-30/h5-6,13-15H,4,7-12H2,1-3H3,(H4,25,26,27,28)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 516.69 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).