(5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one

C31H39FN6O4 — CID 177132734

About (5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 177132734) has the molecular formula C31H39FN6O4 and a molecular weight of 578.69 g/mol. Its IUPAC name is (5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

• Compound Name: (5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one
• PubChem CID: 177132734
• Molecular Formula: C31H39FN6O4
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.30
• IUPAC Name: (5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one
• SMILES: Cc1c(CN2CC[C@@]3(CCCNC3=O)C2)n(C(C)C)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O
• InChI: InChI=1S/C31H39FN6O4/c1-18(2)38-24-13-20(27-22(32)14-34-30(36-27)35-23-7-12-42-16-26(23)39)5-6-21(24)28(40)19(3)25(38)15-37-11-9-31(17-37)8-4-10-33-29(31)41/h5-6,13-14,18,23,26,39H,4,7-12,15-17H2,1-3H3,(H,33,41)(H,34,35,36)/t23-,26-,31+/m1/s1
• InChIKey: SIISALRGIBRYOT-XUHJDFEOSA-N
• XLogP: 3.15
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one?

The IUPAC name of (5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one (CID 177132734) is (5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one.

What is the SMILES notation for (5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one?

The canonical SMILES for (5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one is Cc1c(CN2CC[C@@]3(CCCNC3=O)C2)n(C(C)C)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O.

What is the InChIKey of (5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one?

The InChIKey is SIISALRGIBRYOT-XUHJDFEOSA-N. The full InChI is InChI=1S/C31H39FN6O4/c1-18(2)38-24-13-20(27-22(32)14-34-30(36-27)35-23-7-12-42-16-26(23)39)5-6-21(24)28(40)19(3)25(38)15-37-11-9-31(17-37)8-4-10-33-29(31)41/h5-6,13-14,18,23,26,39H,4,7-12,15-17H2,1-3H3,(H,33,41)(H,34,35,36)/t23-,26-,31+/m1/s1.

What are the key properties of (5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one?

(5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 578.69 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[[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]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 177132734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).