2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C₂₁H₂₇Cl₂FN₆O₂ — CID 156511790

About 2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511790) has the molecular formula C₂₁H₂₇Cl₂FN₆O₂ and a molecular weight of 485.39 g/mol. Its IUPAC name is 2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156511790
• Molecular Formula: C₂₁H₂₇Cl₂FN₆O₂
• Molecular Weight: 485.39 g/mol
• Exact Mass: 484.16
• IUPAC Name: 2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: CCN(Cc1c(Cl)cccc1Cl)c1ncnc(NCC2CCN(CC(N)=O)C[C@H]2O)c1F
• InChI: InChI=1S/C21H27Cl2FN6O2/c1-2-30(9-14-15(22)4-3-5-16(14)23)21-19(24)20(27-12-28-21)26-8-13-6-7-29(10-17(13)31)11-18(25)32/h3-5,12-13,17,31H,2,6-11H2,1H3,(H2,25,32)(H,26,27,28)/t13?,17-/m1/s1
• InChIKey: NBWHQWJLBMZXGO-LRHAYUFXSA-N
• XLogP: 2.53
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.39
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511790) is 2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

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

The canonical SMILES for 2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(Cc1c(Cl)cccc1Cl)c1ncnc(NCC2CCN(CC(N)=O)C[C@H]2O)c1F.

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

The InChIKey is NBWHQWJLBMZXGO-LRHAYUFXSA-N. The full InChI is InChI=1S/C21H27Cl2FN6O2/c1-2-30(9-14-15(22)4-3-5-16(14)23)21-19(24)20(27-12-28-21)26-8-13-6-7-29(10-17(13)31)11-18(25)32/h3-5,12-13,17,31H,2,6-11H2,1H3,(H2,25,32)(H,26,27,28)/t13?,17-/m1/s1.

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

2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 485.39 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156511790 — identifiers, structure, computed properties (public domain)

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