4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C23H20ClF2N9O — CID 118142387

About 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118142387) has the molecular formula C23H20ClF2N9O and a molecular weight of 511.92 g/mol. Its IUPAC name is 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 118142387
• Molecular Formula: C23H20ClF2N9O
• Molecular Weight: 511.92 g/mol
• Exact Mass: 511.14
• IUPAC Name: 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(c2ccc(Cl)cn2)C(=O)Nc2nc(-c3nc(CCC4CC(F)(F)C4)nc4[nH]ncc34)nc(N)c21
• InChI: InChI=1S/C23H20ClF2N9O/c1-22(13-4-3-11(24)8-28-13)15-17(27)32-20(33-19(15)34-21(22)36)16-12-9-29-35-18(12)31-14(30-16)5-2-10-6-23(25,26)7-10/h3-4,8-10H,2,5-7H2,1H3,(H,29,30,31,35)(H3,27,32,33,34,36)
• InChIKey: ULNCAVXDGQJZHJ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 148.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.92
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118142387) is 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(Cl)cn2)C(=O)Nc2nc(-c3nc(CCC4CC(F)(F)C4)nc4[nH]ncc34)nc(N)c21.

What is the InChIKey of 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is ULNCAVXDGQJZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N9O/c1-22(13-4-3-11(24)8-28-13)15-17(27)32-20(33-19(15)34-21(22)36)16-12-9-29-35-18(12)31-14(30-16)5-2-10-6-23(25,26)7-10/h3-4,8-10H,2,5-7H2,1H3,(H,29,30,31,35)(H3,27,32,33,34,36).

What are the key properties of 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 511.92 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[2-(3,3-difluorocyclobutyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118142387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).