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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methylbenzamide

C74H80F2N20O4 — CID 161075578

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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methylbenzamide (PubChem CID 161075578) has the molecular formula C74H80F2N20O4 and a molecular weight of 1351.59 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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methylbenzamide
• PubChem CID: 161075578
• Molecular Formula: C74H80F2N20O4
• Molecular Weight: 1351.59 g/mol
• Exact Mass: 1350.66
• 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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1.Nc1ncnc2c1c(-c1ccc(CNC(=O)C3CCC(F)(F)CN3)cc1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(CNC(=O)C3COc4ccccc4N3)cc1)nn2C1CCCC1
• InChI: InChI=1S/C26H27N7O2.C25H26N6O.C23H27F2N7O/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;1-16-6-2-5-9-20(16)25(32)27-14-17-10-12-18(13-11-17)22-21-23(26)28-15-29-24(21)31(30-22)19-7-3-4-8-19;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/h3-4,7-12,15,18,20,31H,1-2,5-6,13-14H2,(H,28,34)(H2,27,29,30);2,5-6,9-13,15,19H,3-4,7-8,14H2,1H3,(H,27,32)(H2,26,28,29);5-8,13,16-17,28H,1-4,9-12H2,(H,27,33)(H2,26,29,30)
• InChIKey: UFFLSLNTCWUGAK-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 329.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1351.59
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methylbenzamide (CID 161075578) 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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1.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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methylbenzamide?

The InChIKey is UFFLSLNTCWUGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2.C25H26N6O.C23H27F2N7O/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;1-16-6-2-5-9-20(16)25(32)27-14-17-10-12-18(13-11-17)22-21-23(26)28-15-29-24(21)31(30-22)19-7-3-4-8-19;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/h3-4,7-12,15,18,20,31H,1-2,5-6,13-14H2,(H,28,34)(H2,27,29,30);2,5-6,9-13,15,19H,3-4,7-8,14H2,1H3,(H,27,32)(H2,26,28,29);5-8,13,16-17,28H,1-4,9-12H2,(H,27,33)(H2,26,29,30).

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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methylbenzamide has a molecular weight of 1351.59 g/mol, XLogP of 11.30, 15 rotatable bonds, 8 hydrogen bond donors, and 21 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-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 161075578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).