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

C26H33FN8O2 — CID 156511745

About 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[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-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511745) has the molecular formula C26H33FN8O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[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-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156511745
• Molecular Formula: C26H33FN8O2
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.27
• IUPAC Name: 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[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)cc2)cn1
• InChI: InChI=1S/C26H33FN8O2/c1-33-13-20(11-32-33)18-4-2-17(3-5-18)12-35(21-6-7-21)26-24(27)25(30-16-31-26)29-10-19-8-9-34(14-22(19)36)15-23(28)37/h2-5,11,13,16,19,21-22,36H,6-10,12,14-15H2,1H3,(H2,28,37)(H,29,30,31)/t19-,22+/m0/s1
• InChIKey: IDFJEHBJYWEELI-SIKLNZKXSA-N
• XLogP: 1.77
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	1.77
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-[[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-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511745) is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[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-[[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-[[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)cc2)cn1.

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

The InChIKey is IDFJEHBJYWEELI-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H33FN8O2/c1-33-13-20(11-32-33)18-4-2-17(3-5-18)12-35(21-6-7-21)26-24(27)25(30-16-31-26)29-10-19-8-9-34(14-22(19)36)15-23(28)37/h2-5,11,13,16,19,21-22,36H,6-10,12,14-15H2,1H3,(H2,28,37)(H,29,30,31)/t19-,22+/m0/s1.

What are the key properties of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[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-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 508.60 g/mol, XLogP of 1.77, 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-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).