2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C₂₆H₃₂F₂N₈O₂ — CID 156511683

About 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511683) has the molecular formula C₂₆H₃₂F₂N₈O₂ and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156511683
• Molecular Formula: C₂₆H₃₂F₂N₈O₂
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.26
• IUPAC Name: 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: Cn1cc(-c2ccc(CN(c3ncnc(NC[C@@H]4CCN(CC(N)=O)C[C@H]4O)c3F)C3CC3)c(F)c2)cn1
• InChI: InChI=1S/C26H32F2N8O2/c1-34-11-19(10-33-34)16-2-3-18(21(27)8-16)12-36(20-4-5-20)26-24(28)25(31-15-32-26)30-9-17-6-7-35(13-22(17)37)14-23(29)38/h2-3,8,10-11,15,17,20,22,37H,4-7,9,12-14H2,1H3,(H2,29,38)(H,30,31,32)/t17-,22+/m0/s1
• InChIKey: WZLUAFRPBUIZKM-HTAPYJJXSA-N
• XLogP: 1.90
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511683) is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is Cn1cc(-c2ccc(CN(c3ncnc(NC[C@@H]4CCN(CC(N)=O)C[C@H]4O)c3F)C3CC3)c(F)c2)cn1.

What is the InChIKey of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is WZLUAFRPBUIZKM-HTAPYJJXSA-N. The full InChI is InChI=1S/C26H32F2N8O2/c1-34-11-19(10-33-34)16-2-3-18(21(27)8-16)12-36(20-4-5-20)26-24(28)25(31-15-32-26)30-9-17-6-7-35(13-22(17)37)14-23(29)38/h2-3,8,10-11,15,17,20,22,37H,4-7,9,12-14H2,1H3,(H2,29,38)(H,30,31,32)/t17-,22+/m0/s1.

What are the key properties of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 526.59 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156511683 — identifiers, structure, computed properties (public domain)

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