2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone

C51H55N15O5 — CID 163491984

About 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone

2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone (PubChem CID 163491984) has the molecular formula C51H55N15O5 and a molecular weight of 958.10 g/mol. Its IUPAC name is 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone
• PubChem CID: 163491984
• Molecular Formula: C51H55N15O5
• Molecular Weight: 958.10 g/mol
• Exact Mass: 957.45
• IUPAC Name: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone
• SMILES: CC(C)(CO)Nc1ccc(-c2nc(C(C)(CCO[C@@H]3CCN(C(=O)Cn4cc(-c5nc([C@@](C)(c6ccc(-c7cnc(N)nc7)cc6)C6CC6)no5)cn4)C3)c3ccc(-c4cnc(N)nc4)cc3)no2)cn1
• InChI: InChI=1S/C51H55N15O5/c1-49(2,30-67)62-41-16-9-33(21-54-41)43-60-45(63-70-43)50(3,37-10-5-31(6-11-37)34-22-55-47(52)56-23-34)18-20-69-40-17-19-65(28-40)42(68)29-66-27-36(26-59-66)44-61-46(64-71-44)51(4,39-14-15-39)38-12-7-32(8-13-38)35-24-57-48(53)58-25-35/h5-13,16,21-27,39-40,67H,14-15,17-20,28-30H2,1-4H3,(H,54,62)(H2,52,55,56)(H2,53,57,58)/t40-,50?,51+/m1/s1
• InChIKey: CNKUTYAPJHQVOV-JKWFHOSGSA-N
• XLogP: 6.37
• TPSA: 273.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.10
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone (CID 163491984) is 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone is CC(C)(CO)Nc1ccc(-c2nc(C(C)(CCO[C@@H]3CCN(C(=O)Cn4cc(-c5nc([C@@](C)(c6ccc(-c7cnc(N)nc7)cc6)C6CC6)no5)cn4)C3)c3ccc(-c4cnc(N)nc4)cc3)no2)cn1.

What is the InChIKey of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone?

The InChIKey is CNKUTYAPJHQVOV-JKWFHOSGSA-N. The full InChI is InChI=1S/C51H55N15O5/c1-49(2,30-67)62-41-16-9-33(21-54-41)43-60-45(63-70-43)50(3,37-10-5-31(6-11-37)34-22-55-47(52)56-23-34)18-20-69-40-17-19-65(28-40)42(68)29-66-27-36(26-59-66)44-61-46(64-71-44)51(4,39-14-15-39)38-12-7-32(8-13-38)35-24-57-48(53)58-25-35/h5-13,16,21-27,39-40,67H,14-15,17-20,28-30H2,1-4H3,(H,54,62)(H2,52,55,56)(H2,53,57,58)/t40-,50?,51+/m1/s1.

What are the key properties of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone?

2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone has a molecular weight of 958.10 g/mol, XLogP of 6.37, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-[3-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]butoxy]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 163491984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).