[(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

C27H42N8O3 — CID 53491969

About [(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53491969) has the molecular formula C27H42N8O3 and a molecular weight of 526.69 g/mol. Its IUPAC name is [(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 53491969
• Molecular Formula: C27H42N8O3
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.34
• IUPAC Name: [(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
• SMILES: CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@@H](N)[C@@H](C(=O)N5CCCC5)C4)nc3)CC2)n1
• InChI: InChI=1S/C27H42N8O3/c1-18(2)24-31-27(38-32-24)34-11-6-20(7-12-34)19(3)8-13-37-21-14-29-26(30-15-21)35-16-22(23(28)17-35)25(36)33-9-4-5-10-33/h14-15,18-20,22-23H,4-13,16-17,28H2,1-3H3/t19-,22+,23-/m1/s1
• InChIKey: DNTYOLZSPJHWKM-WTIAFYNJSA-N
• XLogP: 2.69
• TPSA: 126.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 53491969) is [(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@@H](N)[C@@H](C(=O)N5CCCC5)C4)nc3)CC2)n1.

What is the InChIKey of [(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is DNTYOLZSPJHWKM-WTIAFYNJSA-N. The full InChI is InChI=1S/C27H42N8O3/c1-18(2)24-31-27(38-32-24)34-11-6-20(7-12-34)19(3)8-13-37-21-14-29-26(30-15-21)35-16-22(23(28)17-35)25(36)33-9-4-5-10-33/h14-15,18-20,22-23H,4-13,16-17,28H2,1-3H3/t19-,22+,23-/m1/s1.

What are the key properties of [(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?

[(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 526.69 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53491969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).