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

C23H31N7O2S2 — CID 122491362

IUPAC2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCNCC1
InChIInChI=1S/C23H31N7O2S2/c1-14-21(15(2)34-23-27-19(24)13-20(25)28-23)29-22(33-14)16-4-5-17(31-3)18(12-16)32-11-10-30-8-6-26-7-9-30/h4-5,12-13,15,26H,6-11H2,1-3H3,(H4,24,25,27,28)/t15-/m0/s1
InChIKeyPBGSBAWCALNMBH-HNNXBMFYSA-N
MW501.68 g/mol
LogP3.22
Rot. Bonds9

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

2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491362) has the molecular formula C23H31N7O2S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491362
Molecular FormulaC23H31N7O2S2
Molecular Weight501.68 g/mol
Exact Mass501.20
IUPAC Name2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCNCC1
InChIInChI=1S/C23H31N7O2S2/c1-14-21(15(2)34-23-27-19(24)13-20(25)28-23)29-22(33-14)16-4-5-17(31-3)18(12-16)32-11-10-30-8-6-26-7-9-30/h4-5,12-13,15,26H,6-11H2,1-3H3,(H4,24,25,27,28)/t15-/m0/s1
InChIKeyPBGSBAWCALNMBH-HNNXBMFYSA-N
XLogP3.22
TPSA124.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491362) is 2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is COc1ccc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCNCC1.
What is the InChIKey of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is PBGSBAWCALNMBH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H31N7O2S2/c1-14-21(15(2)34-23-27-19(24)13-20(25)28-23)29-22(33-14)16-4-5-17(31-3)18(12-16)32-11-10-30-8-6-26-7-9-30/h4-5,12-13,15,26H,6-11H2,1-3H3,(H4,24,25,27,28)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 501.68 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-[4-methoxy-3-(2-piperazin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).