2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one

C29H37F2N5O4 — CID 177132671

About 2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one

2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one (PubChem CID 177132671) has the molecular formula C29H37F2N5O4 and a molecular weight of 557.64 g/mol. Its IUPAC name is 2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one.

Molecular Properties

• Compound Name: 2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
• PubChem CID: 177132671
• Molecular Formula: C29H37F2N5O4
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.28
• IUPAC Name: 2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
• SMILES: Cc1c(CN2CC[C@@](C)(O)[C@@H](F)C2)n(C(C)C)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O
• InChI: InChI=1S/C29H37F2N5O4/c1-16(2)36-22-11-18(26-20(30)12-32-28(34-26)33-21-7-10-40-15-24(21)37)5-6-19(22)27(38)17(3)23(36)13-35-9-8-29(4,39)25(31)14-35/h5-6,11-12,16,21,24-25,37,39H,7-10,13-15H2,1-4H3,(H,32,33,34)/t21-,24-,25+,29-/m1/s1
• InChIKey: VVFCVRZLUWNTGM-XOSJJEKJSA-N
• XLogP: 3.34
• TPSA: 112.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one?

The IUPAC name of 2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one (CID 177132671) is 2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one.

What is the SMILES notation for 2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one?

The canonical SMILES for 2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one is Cc1c(CN2CC[C@@](C)(O)[C@@H](F)C2)n(C(C)C)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O.

What is the InChIKey of 2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one?

The InChIKey is VVFCVRZLUWNTGM-XOSJJEKJSA-N. The full InChI is InChI=1S/C29H37F2N5O4/c1-16(2)36-22-11-18(26-20(30)12-32-28(34-26)33-21-7-10-40-15-24(21)37)5-6-19(22)27(38)17(3)23(36)13-35-9-8-29(4,39)25(31)14-35/h5-6,11-12,16,21,24-25,37,39H,7-10,13-15H2,1-4H3,(H,32,33,34)/t21-,24-,25+,29-/m1/s1.

What are the key properties of 2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one?

2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one has a molecular weight of 557.64 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 177132671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).