4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine

C51H58N6O5S2 — CID 159658561

About 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine

4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine (PubChem CID 159658561) has the molecular formula C51H58N6O5S2 and a molecular weight of 899.20 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine
• PubChem CID: 159658561
• Molecular Formula: C51H58N6O5S2
• Molecular Weight: 899.20 g/mol
• Exact Mass: 898.39
• IUPAC Name: 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine
• SMILES: CC(C)c1ncc(-c2cnc(N)c(OCc3cccc(C#CC(C)(C)O)c3)c2)s1.CC(C)c1ncc(-c2cnc(N)c(OCc3cccc(C#CC(C)(C)OC4CCCCO4)c3)c2)s1
• InChI: InChI=1S/C28H33N3O3S.C23H25N3O2S/c1-19(2)27-31-17-24(35-27)22-15-23(26(29)30-16-22)33-18-21-9-7-8-20(14-21)11-12-28(3,4)34-25-10-5-6-13-32-25;1-15(2)22-26-13-20(29-22)18-11-19(21(24)25-12-18)28-14-17-7-5-6-16(10-17)8-9-23(3,4)27/h7-9,14-17,19,25H,5-6,10,13,18H2,1-4H3,(H2,29,30);5-7,10-13,15,27H,14H2,1-4H3,(H2,24,25)
• InChIKey: MSMKTKCNEUOXLT-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 160.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.20
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine?

The IUPAC name of 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine (CID 159658561) is 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine.

What is the SMILES notation for 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine?

The canonical SMILES for 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine is CC(C)c1ncc(-c2cnc(N)c(OCc3cccc(C#CC(C)(C)O)c3)c2)s1.CC(C)c1ncc(-c2cnc(N)c(OCc3cccc(C#CC(C)(C)OC4CCCCO4)c3)c2)s1.

What is the InChIKey of 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine?

The InChIKey is MSMKTKCNEUOXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S.C23H25N3O2S/c1-19(2)27-31-17-24(35-27)22-15-23(26(29)30-16-22)33-18-21-9-7-8-20(14-21)11-12-28(3,4)34-25-10-5-6-13-32-25;1-15(2)22-26-13-20(29-22)18-11-19(21(24)25-12-18)28-14-17-7-5-6-16(10-17)8-9-23(3,4)27/h7-9,14-17,19,25H,5-6,10,13,18H2,1-4H3,(H2,29,30);5-7,10-13,15,27H,14H2,1-4H3,(H2,24,25).

What are the key properties of 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine?

4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine has a molecular weight of 899.20 g/mol, XLogP of 10.78, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;3-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-5-(2-propan-2-yl-1,3-thiazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 159658561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).