3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C29H27ClFN7O5 — CID 146441756

About 3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 146441756) has the molecular formula C29H27ClFN7O5 and a molecular weight of 608.03 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 146441756
• Molecular Formula: C29H27ClFN7O5
• Molecular Weight: 608.03 g/mol
• Exact Mass: 607.17
• IUPAC Name: 3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CC(CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(Cl)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C29H27ClFN7O5/c1-15(2)37-13-20(28(41)38(29(37)42)19-7-4-17(30)5-8-19)27(40)34-18-6-9-22(21(31)12-18)43-23-10-11-32-25-24(23)26(36-35-25)33-16(3)14-39/h4-13,15-16,39H,14H2,1-3H3,(H,34,40)(H2,32,33,35,36)
• InChIKey: UQHBMBBDESEXNW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 156.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.03
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of 3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 146441756) is 3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for 3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(Cl)cc5)c4=O)cc3F)c12.

What is the InChIKey of 3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is UQHBMBBDESEXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN7O5/c1-15(2)37-13-20(28(41)38(29(37)42)19-7-4-17(30)5-8-19)27(40)34-18-6-9-22(21(31)12-18)43-23-10-11-32-25-24(23)26(36-35-25)33-16(3)14-39/h4-13,15-16,39H,14H2,1-3H3,(H,34,40)(H2,32,33,35,36).

What are the key properties of 3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 608.03 g/mol, XLogP of 4.48, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 146441756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).