2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C24H31FN8O2 — CID 156511755

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

2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511755) has the molecular formula C24H31FN8O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156511755
• Molecular Formula: C24H31FN8O2
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.26
• IUPAC Name: 2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: CCN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
• InChI: InChI=1S/C24H31FN8O2/c1-2-32(13-17-4-6-19(7-5-17)33-10-3-9-30-33)24-22(25)23(28-16-29-24)27-12-18-8-11-31(14-20(18)34)15-21(26)35/h3-7,9-10,16,18,20,34H,2,8,11-15H2,1H3,(H2,26,35)(H,27,28,29)/t18-,20+/m0/s1
• InChIKey: ILNCDZMIBKOWFT-AZUAARDMSA-N
• XLogP: 1.41
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511755) is 2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

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

The canonical SMILES for 2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F.

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

The InChIKey is ILNCDZMIBKOWFT-AZUAARDMSA-N. The full InChI is InChI=1S/C24H31FN8O2/c1-2-32(13-17-4-6-19(7-5-17)33-10-3-9-30-33)24-22(25)23(28-16-29-24)27-12-18-8-11-31(14-20(18)34)15-21(26)35/h3-7,9-10,16,18,20,34H,2,8,11-15H2,1H3,(H2,26,35)(H,27,28,29)/t18-,20+/m0/s1.

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

2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 482.56 g/mol, XLogP of 1.41, 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-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).