7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one

C31H39ClFN5O4 — CID 177132843

About 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one

7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one (PubChem CID 177132843) has the molecular formula C31H39ClFN5O4 and a molecular weight of 600.14 g/mol. Its IUPAC name is 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one
• PubChem CID: 177132843
• Molecular Formula: C31H39ClFN5O4
• Molecular Weight: 600.14 g/mol
• Exact Mass: 599.27
• IUPAC Name: 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one
• SMILES: Cc1c(CN2C3CCCC2CC(O)C3)n(C(C)C)c2c(F)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccc2c1=O
• InChI: InChI=1S/C31H39ClFN5O4/c1-16(2)38-25(14-37-18-5-4-6-19(37)12-20(39)11-18)17(3)30(41)22-8-7-21(27(33)29(22)38)28-23(32)13-34-31(36-28)35-24-9-10-42-15-26(24)40/h7-8,13,16,18-20,24,26,39-40H,4-6,9-12,14-15H2,1-3H3,(H,34,35,36)/t18?,19?,20?,24-,26-/m1/s1
• InChIKey: LLSJLPDAFXUUSY-MHZXYFSOSA-N
• XLogP: 4.58
• TPSA: 112.74 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	600.14
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one?

The IUPAC name of 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one (CID 177132843) is 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one.

What is the SMILES notation for 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one?

The canonical SMILES for 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one is Cc1c(CN2C3CCCC2CC(O)C3)n(C(C)C)c2c(F)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccc2c1=O.

What is the InChIKey of 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one?

The InChIKey is LLSJLPDAFXUUSY-MHZXYFSOSA-N. The full InChI is InChI=1S/C31H39ClFN5O4/c1-16(2)38-25(14-37-18-5-4-6-19(37)12-20(39)11-18)17(3)30(41)22-8-7-21(27(33)29(22)38)28-23(32)13-34-31(36-28)35-24-9-10-42-15-26(24)40/h7-8,13,16,18-20,24,26,39-40H,4-6,9-12,14-15H2,1-3H3,(H,34,35,36)/t18?,19?,20?,24-,26-/m1/s1.

What are the key properties of 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one?

7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one has a molecular weight of 600.14 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 177132843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).