N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide

C72H78F2N22O4 — CID 158186786

About N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide

N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide (PubChem CID 158186786) has the molecular formula C72H78F2N22O4 and a molecular weight of 1353.56 g/mol. Its IUPAC name is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide
• PubChem CID: 158186786
• Molecular Formula: C72H78F2N22O4
• Molecular Weight: 1353.56 g/mol
• Exact Mass: 1352.65
• IUPAC Name: N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)NCc1cnc(-c2nn(C3CCCC3)c3ncnc(N)c23)cn1.Nc1ncnc2c1c(-c1ccc(CNC(=O)C3CCC(F)(F)CN3)cc1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(CNC(=O)C3COc4ccccc4N3)cc1)nn2C1CCCC1
• InChI: InChI=1S/C26H27N7O2.C23H27F2N7O.C23H24N8O/c27-24-22-23(32-33(18-5-1-2-6-18)25(22)30-15-29-24)17-11-9-16(10-12-17)13-28-26(34)20-14-35-21-8-4-3-7-19(21)31-20;24-23(25)10-9-17(28-12-23)22(33)27-11-14-5-7-15(8-6-14)19-18-20(26)29-13-30-21(18)32(31-19)16-3-1-2-4-16;1-14-6-2-5-9-17(14)23(32)27-11-15-10-26-18(12-25-15)20-19-21(24)28-13-29-22(19)31(30-20)16-7-3-4-8-16/h3-4,7-12,15,18,20,31H,1-2,5-6,13-14H2,(H,28,34)(H2,27,29,30);5-8,13,16-17,28H,1-4,9-12H2,(H,27,33)(H2,26,29,30);2,5-6,9-10,12-13,16H,3-4,7-8,11H2,1H3,(H,27,32)(H2,24,28,29)
• InChIKey: FZFUCIMBIBUXDO-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 355.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1353.56
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide?

The IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide (CID 158186786) is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide.

What is the SMILES notation for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide?

The canonical SMILES for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCc1cnc(-c2nn(C3CCCC3)c3ncnc(N)c23)cn1.Nc1ncnc2c1c(-c1ccc(CNC(=O)C3CCC(F)(F)CN3)cc1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(CNC(=O)C3COc4ccccc4N3)cc1)nn2C1CCCC1.

What is the InChIKey of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide?

The InChIKey is FZFUCIMBIBUXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2.C23H27F2N7O.C23H24N8O/c27-24-22-23(32-33(18-5-1-2-6-18)25(22)30-15-29-24)17-11-9-16(10-12-17)13-28-26(34)20-14-35-21-8-4-3-7-19(21)31-20;24-23(25)10-9-17(28-12-23)22(33)27-11-14-5-7-15(8-6-14)19-18-20(26)29-13-30-21(18)32(31-19)16-3-1-2-4-16;1-14-6-2-5-9-17(14)23(32)27-11-15-10-26-18(12-25-15)20-19-21(24)28-13-29-22(19)31(30-20)16-7-3-4-8-16/h3-4,7-12,15,18,20,31H,1-2,5-6,13-14H2,(H,28,34)(H2,27,29,30);5-8,13,16-17,28H,1-4,9-12H2,(H,27,33)(H2,26,29,30);2,5-6,9-10,12-13,16H,3-4,7-8,11H2,1H3,(H,27,32)(H2,24,28,29).

What are the key properties of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide?

N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide has a molecular weight of 1353.56 g/mol, XLogP of 10.09, 15 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 158186786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).