3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine

C46H46F2N12OS — CID 166763848

About 3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine

3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 166763848) has the molecular formula C46H46F2N12OS and a molecular weight of 853.02 g/mol. Its IUPAC name is 3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine
• PubChem CID: 166763848
• Molecular Formula: C46H46F2N12OS
• Molecular Weight: 853.02 g/mol
• Exact Mass: 852.36
• IUPAC Name: 3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine
• SMILES: CCCc1ccc(F)cc1C1CCCN1c1ccn2nc(N)c(-c3nc(CC/C=C/c4ccc(F)cc4C4CCCN4c4ccn5nc(N)c(-c6nc(C)cs6)c5n4)co3)c2n1
• InChI: InChI=1S/C46H46F2N12OS/c1-3-8-28-13-15-30(47)23-33(28)35-11-6-19-57(35)37-17-21-59-43(53-37)39(41(49)55-59)45-52-32(25-61-45)10-5-4-9-29-14-16-31(48)24-34(29)36-12-7-20-58(36)38-18-22-60-44(54-38)40(42(50)56-60)46-51-27(2)26-62-46/h4,9,13-18,21-26,35-36H,3,5-8,10-12,19-20H2,1-2H3,(H2,49,55)(H2,50,56)/b9-4+
• InChIKey: MEZVFQZKDJFPHT-RUDMXATFSA-N
• XLogP: 9.58
• TPSA: 157.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.02
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine?

The IUPAC name of 3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 166763848) is 3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

What is the SMILES notation for 3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine?

The canonical SMILES for 3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine is CCCc1ccc(F)cc1C1CCCN1c1ccn2nc(N)c(-c3nc(CC/C=C/c4ccc(F)cc4C4CCCN4c4ccn5nc(N)c(-c6nc(C)cs6)c5n4)co3)c2n1.

What is the InChIKey of 3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine?

The InChIKey is MEZVFQZKDJFPHT-RUDMXATFSA-N. The full InChI is InChI=1S/C46H46F2N12OS/c1-3-8-28-13-15-30(47)23-33(28)35-11-6-19-57(35)37-17-21-59-43(53-37)39(41(49)55-59)45-52-32(25-61-45)10-5-4-9-29-14-16-31(48)24-34(29)36-12-7-20-58(36)38-18-22-60-44(54-38)40(42(50)56-60)46-51-27(2)26-62-46/h4,9,13-18,21-26,35-36H,3,5-8,10-12,19-20H2,1-2H3,(H2,49,55)(H2,50,56)/b9-4+.

What are the key properties of 3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine?

3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 853.02 g/mol, XLogP of 9.58, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 166763848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).