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

C26H35FN8O3 — CID 156511786

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

2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511786) has the molecular formula C26H35FN8O3 and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-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-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156511786
• Molecular Formula: C26H35FN8O3
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.28
• IUPAC Name: 2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: CCN(Cc1ccc(-c2cnn(CCO)c2)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
• InChI: InChI=1S/C26H35FN8O3/c1-2-34(13-18-3-5-19(6-4-18)21-12-32-35(14-21)9-10-36)26-24(27)25(30-17-31-26)29-11-20-7-8-33(15-22(20)37)16-23(28)38/h3-6,12,14,17,20,22,36-37H,2,7-11,13,15-16H2,1H3,(H2,28,38)(H,29,30,31)/t20-,22+/m0/s1
• InChIKey: IYJZKSZWSBBKPV-RBBKRZOGSA-N
• XLogP: 1.08
• TPSA: 145.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-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-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511786) is 2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-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-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-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-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(Cc1ccc(-c2cnn(CCO)c2)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-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is IYJZKSZWSBBKPV-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H35FN8O3/c1-2-34(13-18-3-5-19(6-4-18)21-12-32-35(14-21)9-10-36)26-24(27)25(30-17-31-26)29-11-20-7-8-33(15-22(20)37)16-23(28)38/h3-6,12,14,17,20,22,36-37H,2,7-11,13,15-16H2,1H3,(H2,28,38)(H,29,30,31)/t20-,22+/m0/s1.

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

2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 526.62 g/mol, XLogP of 1.08, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).