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

C23H29F4N7O2 — CID 156511641

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

2-[(3S,4S)-4-[[[6-[cyclobutyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511641) has the molecular formula C23H29F4N7O2 and a molecular weight of 511.52 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[cyclobutyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-[[[6-[cyclobutyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156511641
• Molecular Formula: C23H29F4N7O2
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.23
• IUPAC Name: 2-[(3S,4S)-4-[[[6-[cyclobutyl-[[6-(trifluoromethyl)-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)F)nc3)C3CCC3)c2F)[C@H](O)C1
• InChI: InChI=1S/C23H29F4N7O2/c24-20-21(30-9-15-6-7-33(11-17(15)35)12-19(28)36)31-13-32-22(20)34(16-2-1-3-16)10-14-4-5-18(29-8-14)23(25,26)27/h4-5,8,13,15-17,35H,1-3,6-7,9-12H2,(H2,28,36)(H,30,31,32)/t15-,17+/m0/s1
• InChIKey: AJLVSGMKYCKPKI-DOTOQJQBSA-N
• XLogP: 2.17
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclobutyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511641) is 2-[(3S,4S)-4-[[[6-[cyclobutyl-[[6-(trifluoromethyl)-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-[cyclobutyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(3S,4S)-4-[[[6-[cyclobutyl-[[6-(trifluoromethyl)-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)F)nc3)C3CCC3)c2F)[C@H](O)C1.

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

The InChIKey is AJLVSGMKYCKPKI-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H29F4N7O2/c24-20-21(30-9-15-6-7-33(11-17(15)35)12-19(28)36)31-13-32-22(20)34(16-2-1-3-16)10-14-4-5-18(29-8-14)23(25,26)27/h4-5,8,13,15-17,35H,1-3,6-7,9-12H2,(H2,28,36)(H,30,31,32)/t15-,17+/m0/s1.

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

2-[(3S,4S)-4-[[[6-[cyclobutyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 511.52 g/mol, XLogP of 2.17, 9 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-[cyclobutyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).