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

C24H32N6O2S2 — CID 122491355

IUPAC2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-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)cc1OCCN1CCCCC1
InChIInChI=1S/C24H32N6O2S2/c1-15-22(16(2)34-24-27-20(25)14-21(26)28-24)29-23(33-15)17-7-8-18(31-3)19(13-17)32-12-11-30-9-5-4-6-10-30/h7-8,13-14,16H,4-6,9-12H2,1-3H3,(H4,25,26,27,28)/t16-/m0/s1
InChIKeyKGWVLJXNCFABOS-INIZCTEOSA-N
MW500.69 g/mol
LogP4.80
Rot. Bonds9

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

2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491355) has the molecular formula C24H32N6O2S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-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-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491355
Molecular FormulaC24H32N6O2S2
Molecular Weight500.69 g/mol
Exact Mass500.20
IUPAC Name2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-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)cc1OCCN1CCCCC1
InChIInChI=1S/C24H32N6O2S2/c1-15-22(16(2)34-24-27-20(25)14-21(26)28-24)29-23(33-15)17-7-8-18(31-3)19(13-17)32-12-11-30-9-5-4-6-10-30/h7-8,13-14,16H,4-6,9-12H2,1-3H3,(H4,25,26,27,28)/t16-/m0/s1
InChIKeyKGWVLJXNCFABOS-INIZCTEOSA-N
XLogP4.80
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-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-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491355) is 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-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-piperidin-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-piperidin-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)cc1OCCN1CCCCC1.
What is the InChIKey of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is KGWVLJXNCFABOS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H32N6O2S2/c1-15-22(16(2)34-24-27-20(25)14-21(26)28-24)29-23(33-15)17-7-8-18(31-3)19(13-17)32-12-11-30-9-5-4-6-10-30/h7-8,13-14,16H,4-6,9-12H2,1-3H3,(H4,25,26,27,28)/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 500.69 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).