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

C24H33N7O2S2 — CID 122491364

IUPAC2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCCc1sc(-c2ccc(OC)c(OCCN3CCNCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C24H33N7O2S2/c1-4-19-22(15(2)34-24-28-20(25)14-21(26)29-24)30-23(35-19)16-5-6-17(32-3)18(13-16)33-12-11-31-9-7-27-8-10-31/h5-6,13-15,27H,4,7-12H2,1-3H3,(H4,25,26,28,29)/t15-/m0/s1
InChIKeyWRDCEHVUMBPUAW-HNNXBMFYSA-N
MW515.71 g/mol
LogP3.47
Rot. Bonds10

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

2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491364) has the molecular formula C24H33N7O2S2 and a molecular weight of 515.71 g/mol. Its IUPAC name is 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperazin-1-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-piperazin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491364
Molecular FormulaC24H33N7O2S2
Molecular Weight515.71 g/mol
Exact Mass515.21
IUPAC Name2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCCc1sc(-c2ccc(OC)c(OCCN3CCNCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C24H33N7O2S2/c1-4-19-22(15(2)34-24-28-20(25)14-21(26)29-24)30-23(35-19)16-5-6-17(32-3)18(13-16)33-12-11-31-9-7-27-8-10-31/h5-6,13-15,27H,4,7-12H2,1-3H3,(H4,25,26,28,29)/t15-/m0/s1
InChIKeyWRDCEHVUMBPUAW-HNNXBMFYSA-N
XLogP3.47
TPSA124.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.71
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperazin-1-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-piperazin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491364) is 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperazin-1-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-piperazin-1-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-piperazin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is CCc1sc(-c2ccc(OC)c(OCCN3CCNCC3)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-piperazin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is WRDCEHVUMBPUAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H33N7O2S2/c1-4-19-22(15(2)34-24-28-20(25)14-21(26)29-24)30-23(35-19)16-5-6-17(32-3)18(13-16)33-12-11-31-9-7-27-8-10-31/h5-6,13-15,27H,4,7-12H2,1-3H3,(H4,25,26,28,29)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 515.71 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 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-piperazin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).