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

C22H28F3N7O2 — CID 168678310

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

2-[(3R,4S)-4-[[[6-[cyclopropyl-[[6-(difluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 168678310) has the molecular formula C22H28F3N7O2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[[[6-[cyclopropyl-[[6-(difluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,4S)-4-[[[6-[cyclopropyl-[[6-(difluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 168678310
• Molecular Formula: C22H28F3N7O2
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.23
• IUPAC Name: 2-[(3R,4S)-4-[[[6-[cyclopropyl-[[6-(difluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: NC(=O)CN1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)F)nc3)C3CC3)c2F)[C@@H](O)C1
• InChI: InChI=1S/C22H28F3N7O2/c23-19-21(28-8-14-5-6-31(10-17(14)33)11-18(26)34)29-12-30-22(19)32(15-2-3-15)9-13-1-4-16(20(24)25)27-7-13/h1,4,7,12,14-15,17,20,33H,2-3,5-6,8-11H2,(H2,26,34)(H,28,29,30)/t14-,17-/m0/s1
• InChIKey: SRVNEQMPSFVUEE-YOEHRIQHSA-N
• XLogP: 1.70
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4S)-4-[[[6-[cyclopropyl-[[6-(difluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 168678310) is 2-[(3R,4S)-4-[[[6-[cyclopropyl-[[6-(difluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

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

The canonical SMILES for 2-[(3R,4S)-4-[[[6-[cyclopropyl-[[6-(difluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is NC(=O)CN1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)F)nc3)C3CC3)c2F)[C@@H](O)C1.

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

The InChIKey is SRVNEQMPSFVUEE-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H28F3N7O2/c23-19-21(28-8-14-5-6-31(10-17(14)33)11-18(26)34)29-12-30-22(19)32(15-2-3-15)9-13-1-4-16(20(24)25)27-7-13/h1,4,7,12,14-15,17,20,33H,2-3,5-6,8-11H2,(H2,26,34)(H,28,29,30)/t14-,17-/m0/s1.

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

2-[(3R,4S)-4-[[[6-[cyclopropyl-[[6-(difluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 479.51 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-4-[[[6-[cyclopropyl-[[6-(difluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 168678310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).