N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H32ClN5O3 — CID 91825146

About N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825146) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91825146
• Molecular Formula: C24H32ClN5O3
• Molecular Weight: 474.01 g/mol
• Exact Mass: 473.22
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: COC1CCN(c2ncc(Cl)c(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)CC1
• InChI: InChI=1S/C24H32ClN5O3/c1-16(27-17(2)31)18-4-6-20(7-5-18)33-21-10-13-30(15-21)23-22(25)14-26-24(28-23)29-11-8-19(32-3)9-12-29/h4-7,14,16,19,21H,8-13,15H2,1-3H3,(H,27,31)/t16-,21+/m0/s1
• InChIKey: UGIRVDHZAIFXIK-HRAATJIYSA-N
• XLogP: 3.60
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.01
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825146) is N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is COC1CCN(c2ncc(Cl)c(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)CC1.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is UGIRVDHZAIFXIK-HRAATJIYSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-16(27-17(2)31)18-4-6-20(7-5-18)33-21-10-13-30(15-21)23-22(25)14-26-24(28-23)29-11-8-19(32-3)9-12-29/h4-7,14,16,19,21H,8-13,15H2,1-3H3,(H,27,31)/t16-,21+/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 474.01 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).