N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H34N4O5 — CID 86303364

About N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303364) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 86303364
• Molecular Formula: C24H34N4O5
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.25
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: COc1c(OCC(C)(C)OC)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1
• InChI: InChI=1S/C24H34N4O5/c1-16(27-17(2)29)18-7-9-19(10-8-18)33-20-11-12-28(13-20)22-21(30-5)23(26-15-25-22)32-14-24(3,4)31-6/h7-10,15-16,20H,11-14H2,1-6H3,(H,27,29)/t16-,20+/m0/s1
• InChIKey: CAVJIIXKWNNILE-OXJNMPFZSA-N
• XLogP: 3.14
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303364) is N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is COc1c(OCC(C)(C)OC)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is CAVJIIXKWNNILE-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-16(27-17(2)29)18-7-9-19(10-8-18)33-20-11-12-28(13-20)22-21(30-5)23(26-15-25-22)32-14-24(3,4)31-6/h7-10,15-16,20H,11-14H2,1-6H3,(H,27,29)/t16-,20+/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 458.56 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).