2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine

C26H35N5O2S2 — CID 159922158

About 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine

2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine (PubChem CID 159922158) has the molecular formula C26H35N5O2S2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine
• PubChem CID: 159922158
• Molecular Formula: C26H35N5O2S2
• Molecular Weight: 513.73 g/mol
• Exact Mass: 513.22
• IUPAC Name: 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine
• SMILES: CCCc1sc(-c2ccc(OC)c(OCCN3CCCC3)c2)nc1[C@H](C)Sc1nc(C)cc(N)n1
• InChI: InChI=1S/C26H35N5O2S2/c1-5-8-22-24(18(3)34-26-28-17(2)15-23(27)29-26)30-25(35-22)19-9-10-20(32-4)21(16-19)33-14-13-31-11-6-7-12-31/h9-10,15-16,18H,5-8,11-14H2,1-4H3,(H2,27,28,29)/t18-/m0/s1
• InChIKey: PSFBWAOOMROHEU-SFHVURJKSA-N
• XLogP: 5.78
• TPSA: 86.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.73
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine?

The IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine (CID 159922158) is 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine.

What is the SMILES notation for 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine?

The canonical SMILES for 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine is CCCc1sc(-c2ccc(OC)c(OCCN3CCCC3)c2)nc1[C@H](C)Sc1nc(C)cc(N)n1.

What is the InChIKey of 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine?

The InChIKey is PSFBWAOOMROHEU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H35N5O2S2/c1-5-8-22-24(18(3)34-26-28-17(2)15-23(27)29-26)30-25(35-22)19-9-10-20(32-4)21(16-19)33-14-13-31-11-6-7-12-31/h9-10,15-16,18H,5-8,11-14H2,1-4H3,(H2,27,28,29)/t18-/m0/s1.

What are the key properties of 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine?

2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine has a molecular weight of 513.73 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine is sourced from PubChem (CID 159922158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).