N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H30ClN5O2 — CID 91825299

About N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825299) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91825299
• Molecular Formula: C22H30ClN5O2
• Molecular Weight: 431.97 g/mol
• Exact Mass: 431.21
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CCC(C)Nc1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1Cl
• InChI: InChI=1S/C22H30ClN5O2/c1-5-14(2)26-21-20(23)22(25-13-24-21)28-11-10-19(12-28)30-18-8-6-17(7-9-18)15(3)27-16(4)29/h6-9,13-15,19H,5,10-12H2,1-4H3,(H,27,29)(H,24,25,26)/t14?,15-,19+/m0/s1
• InChIKey: GPOGPJNJVNUJIM-DZNRSUDRSA-N
• XLogP: 4.20
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.97
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825299) is N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CCC(C)Nc1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1Cl.

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

The InChIKey is GPOGPJNJVNUJIM-DZNRSUDRSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-5-14(2)26-21-20(23)22(25-13-24-21)28-11-10-19(12-28)30-18-8-6-17(7-9-18)15(3)27-16(4)29/h6-9,13-15,19H,5,10-12H2,1-4H3,(H,27,29)(H,24,25,26)/t14?,15-,19+/m0/s1.

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

N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 431.97 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).