2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one

C35H35FN6O4 — CID 24876683

About 2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one

2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one (PubChem CID 24876683) has the molecular formula C35H35FN6O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one
• PubChem CID: 24876683
• Molecular Formula: C35H35FN6O4
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.27
• IUPAC Name: 2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one
• SMILES: Cn1c(CC2CCCCC2)ncc(-c2ccc(Oc3ccnc4n[nH]c(-c5ccc(C(=O)N6CCOCC6)cc5)c34)c(F)c2)c1=O
• InChI: InChI=1S/C35H35FN6O4/c1-41-30(19-22-5-3-2-4-6-22)38-21-26(35(41)44)25-11-12-28(27(36)20-25)46-29-13-14-37-33-31(29)32(39-40-33)23-7-9-24(10-8-23)34(43)42-15-17-45-18-16-42/h7-14,20-22H,2-6,15-19H2,1H3,(H,37,39,40)
• InChIKey: HIGVKGMGGRNDOG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one?

The IUPAC name of 2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one (CID 24876683) is 2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one.

What is the SMILES notation for 2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one?

The canonical SMILES for 2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one is Cn1c(CC2CCCCC2)ncc(-c2ccc(Oc3ccnc4n[nH]c(-c5ccc(C(=O)N6CCOCC6)cc5)c34)c(F)c2)c1=O.

What is the InChIKey of 2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one?

The InChIKey is HIGVKGMGGRNDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O4/c1-41-30(19-22-5-3-2-4-6-22)38-21-26(35(41)44)25-11-12-28(27(36)20-25)46-29-13-14-37-33-31(29)32(39-40-33)23-7-9-24(10-8-23)34(43)42-15-17-45-18-16-42/h7-14,20-22H,2-6,15-19H2,1H3,(H,37,39,40).

What are the key properties of 2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one?

2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one has a molecular weight of 622.70 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclohexylmethyl)-5-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 24876683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).