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

C26H32F2N8O3 — CID 168678330

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

2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (PubChem CID 168678330) has the molecular formula C26H32F2N8O3 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
• PubChem CID: 168678330
• Molecular Formula: C26H32F2N8O3
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.26
• IUPAC Name: 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
• SMILES: Cn1cc(-c2ccc(CN(c3ncnc(NC[C@]4(O)CCN(CC(N)=O)C[C@@H]4O)c3F)C3CC3)c(F)c2)cn1
• InChI: InChI=1S/C26H32F2N8O3/c1-34-10-18(9-33-34)16-2-3-17(20(27)8-16)11-36(19-4-5-19)25-23(28)24(31-15-32-25)30-14-26(39)6-7-35(12-21(26)37)13-22(29)38/h2-3,8-10,15,19,21,37,39H,4-7,11-14H2,1H3,(H2,29,38)(H,30,31,32)/t21-,26+/m0/s1
• InChIKey: KBANFLDCYJBJRN-HFZDXXHNSA-N
• XLogP: 1.02
• TPSA: 145.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (CID 168678330) is 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

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

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

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

The InChIKey is KBANFLDCYJBJRN-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H32F2N8O3/c1-34-10-18(9-33-34)16-2-3-17(20(27)8-16)11-36(19-4-5-19)25-23(28)24(31-15-32-25)30-14-26(39)6-7-35(12-21(26)37)13-22(29)38/h2-3,8-10,15,19,21,37,39H,4-7,11-14H2,1H3,(H2,29,38)(H,30,31,32)/t21-,26+/m0/s1.

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

2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide has a molecular weight of 542.59 g/mol, XLogP of 1.02, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 168678330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).