2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C23H30F2N6O2 — CID 156792546

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

2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156792546) has the molecular formula C23H30F2N6O2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156792546
• Molecular Formula: C23H30F2N6O2
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.24
• IUPAC Name: 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: Cc1ccc(CN(c2ncnc(NCC3CCN(CC(N)=O)CC3O)c2F)C2CC2)c(F)c1
• InChI: InChI=1S/C23H30F2N6O2/c1-14-2-3-16(18(24)8-14)10-31(17-4-5-17)23-21(25)22(28-13-29-23)27-9-15-6-7-30(11-19(15)32)12-20(26)33/h2-3,8,13,15,17,19,32H,4-7,9-12H2,1H3,(H2,26,33)(H,27,28,29)
• InChIKey: HZJSQAQMSFTAOJ-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156792546) is 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

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

The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is Cc1ccc(CN(c2ncnc(NCC3CCN(CC(N)=O)CC3O)c2F)C2CC2)c(F)c1.

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

The InChIKey is HZJSQAQMSFTAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N6O2/c1-14-2-3-16(18(24)8-14)10-31(17-4-5-17)23-21(25)22(28-13-29-23)27-9-15-6-7-30(11-19(15)32)12-20(26)33/h2-3,8,13,15,17,19,32H,4-7,9-12H2,1H3,(H2,26,33)(H,27,28,29).

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

2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 460.53 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156792546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).