6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

C25H21ClFN7O2 — CID 118482410

About 6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 118482410) has the molecular formula C25H21ClFN7O2 and a molecular weight of 505.94 g/mol. Its IUPAC name is 6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

• Compound Name: 6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
• PubChem CID: 118482410
• Molecular Formula: C25H21ClFN7O2
• Molecular Weight: 505.94 g/mol
• Exact Mass: 505.14
• IUPAC Name: 6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
• SMILES: COc1ccc(Cl)c(CNc2ncnc3nn(Cc4ccc5c(=O)n6c(nc5c4)CCC6)cc23)c1F
• InChI: InChI=1S/C25H21ClFN7O2/c1-36-20-7-6-18(26)16(22(20)27)10-28-23-17-12-33(32-24(17)30-13-29-23)11-14-4-5-15-19(9-14)31-21-3-2-8-34(21)25(15)35/h4-7,9,12-13H,2-3,8,10-11H2,1H3,(H,28,29,30,32)
• InChIKey: KXUMIQPJHNZVOL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.94
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?

The IUPAC name of 6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 118482410) is 6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

What is the SMILES notation for 6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?

The canonical SMILES for 6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is COc1ccc(Cl)c(CNc2ncnc3nn(Cc4ccc5c(=O)n6c(nc5c4)CCC6)cc23)c1F.

What is the InChIKey of 6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?

The InChIKey is KXUMIQPJHNZVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN7O2/c1-36-20-7-6-18(26)16(22(20)27)10-28-23-17-12-33(32-24(17)30-13-29-23)11-14-4-5-15-19(9-14)31-21-3-2-8-34(21)25(15)35/h4-7,9,12-13H,2-3,8,10-11H2,1H3,(H,28,29,30,32).

What are the key properties of 6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?

6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 505.94 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 118482410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).