(3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile

C29H34F2N6O3 — CID 177132747

About (3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile

(3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile (PubChem CID 177132747) has the molecular formula C29H34F2N6O3 and a molecular weight of 552.63 g/mol. Its IUPAC name is (3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile
• PubChem CID: 177132747
• Molecular Formula: C29H34F2N6O3
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.27
• IUPAC Name: (3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile
• SMILES: Cc1c(CN2CCC[C@H](C#N)C2)n(C(C)C)c2c(F)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O
• InChI: InChI=1S/C29H34F2N6O3/c1-16(2)37-23(14-36-9-4-5-18(11-32)13-36)17(3)28(39)20-7-6-19(25(31)27(20)37)26-21(30)12-33-29(35-26)34-22-8-10-40-15-24(22)38/h6-7,12,16,18,22,24,38H,4-5,8-10,13-15H2,1-3H3,(H,33,34,35)/t18-,22-,24-/m1/s1
• InChIKey: DNLDMBNIGQIGTR-IHLLOCCUSA-N
• XLogP: 3.92
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile?

The IUPAC name of (3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile (CID 177132747) is (3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile.

What is the SMILES notation for (3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile?

The canonical SMILES for (3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile is Cc1c(CN2CCC[C@H](C#N)C2)n(C(C)C)c2c(F)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O.

What is the InChIKey of (3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile?

The InChIKey is DNLDMBNIGQIGTR-IHLLOCCUSA-N. The full InChI is InChI=1S/C29H34F2N6O3/c1-16(2)37-23(14-36-9-4-5-18(11-32)13-36)17(3)28(39)20-7-6-19(25(31)27(20)37)26-21(30)12-33-29(35-26)34-22-8-10-40-15-24(22)38/h6-7,12,16,18,22,24,38H,4-5,8-10,13-15H2,1-3H3,(H,33,34,35)/t18-,22-,24-/m1/s1.

What are the key properties of (3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile?

(3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile has a molecular weight of 552.63 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile is sourced from PubChem (CID 177132747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).