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

C23H30F3N7O2 — CID 156511738

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

2-[(3S,4S)-4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511738) has the molecular formula C23H30F3N7O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156511738
• Molecular Formula: C23H30F3N7O2
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.24
• IUPAC Name: 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: CC(F)(F)c1ccc(CN(c2ncnc(NC[C@@H]3CCN(CC(N)=O)C[C@H]3O)c2F)C2CC2)cn1
• InChI: InChI=1S/C23H30F3N7O2/c1-23(25,26)18-5-2-14(8-28-18)10-33(16-3-4-16)22-20(24)21(30-13-31-22)29-9-15-6-7-32(11-17(15)34)12-19(27)35/h2,5,8,13,15-17,34H,3-4,6-7,9-12H2,1H3,(H2,27,35)(H,29,30,31)/t15-,17+/m0/s1
• InChIKey: NQQFRNRWSRZHIH-DOTOQJQBSA-N
• XLogP: 1.87
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511738) is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]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-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CC(F)(F)c1ccc(CN(c2ncnc(NC[C@@H]3CCN(CC(N)=O)C[C@H]3O)c2F)C2CC2)cn1.

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

The InChIKey is NQQFRNRWSRZHIH-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H30F3N7O2/c1-23(25,26)18-5-2-14(8-28-18)10-33(16-3-4-16)22-20(24)21(30-13-31-22)29-9-15-6-7-32(11-17(15)34)12-19(27)35/h2,5,8,13,15-17,34H,3-4,6-7,9-12H2,1H3,(H2,27,35)(H,29,30,31)/t15-,17+/m0/s1.

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

2-[(3S,4S)-4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 493.53 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).