N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C111H142FN25O10 — CID 159152504

About N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 159152504) has the molecular formula C111H142FN25O10 and a molecular weight of 2005.52 g/mol. Its IUPAC name is N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 159152504
• Molecular Formula: C111H142FN25O10
• Molecular Weight: 2005.52 g/mol
• Exact Mass: 2004.14
• IUPAC Name: N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.CN(Cc1ccccc1)C(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C.Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1F
• InChI: InChI=1S/C23H27N5O2.C22H28FN5O2.3C22H29N5O2/c1-4-16-5-7-17(8-6-16)13-25-22(29)28-15-20-19(23(28,2)3)14-24-21(27-20)26-18-9-11-30-12-10-18;1-14-4-5-15(10-18(14)23)11-25-21(29)28-13-19-17(22(28,2)3)12-24-20(27-19)26-16-6-8-30-9-7-16;2*1-15-4-6-16(7-5-15)12-24-21(28)27-14-19-18(22(27,2)3)13-23-20(26-19)25-17-8-10-29-11-9-17;1-22(2)18-13-23-20(24-17-9-11-29-12-10-17)25-19(18)15-27(22)21(28)26(3)14-16-7-5-4-6-8-16/h1,5-8,14,18H,9-13,15H2,2-3H3,(H,25,29)(H,24,26,27);4-5,10,12,16H,6-9,11,13H2,1-3H3,(H,25,29)(H,24,26,27);2*4-7,13,17H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26);4-8,13,17H,9-12,14-15H2,1-3H3,(H,23,24,25)
• InChIKey: KJMDQKMJWNOXLL-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 388.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2005.52
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 159152504) is N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is C#Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.CN(Cc1ccccc1)C(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C.Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1F.

What is the InChIKey of N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is KJMDQKMJWNOXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.C22H28FN5O2.3C22H29N5O2/c1-4-16-5-7-17(8-6-16)13-25-22(29)28-15-20-19(23(28,2)3)14-24-21(27-20)26-18-9-11-30-12-10-18;1-14-4-5-15(10-18(14)23)11-25-21(29)28-13-19-17(22(28,2)3)12-24-20(27-19)26-16-6-8-30-9-7-16;2*1-15-4-6-16(7-5-15)12-24-21(28)27-14-19-18(22(27,2)3)13-23-20(26-19)25-17-8-10-29-11-9-17;1-22(2)18-13-23-20(24-17-9-11-29-12-10-17)25-19(18)15-27(22)21(28)26(3)14-16-7-5-4-6-8-16/h1,5-8,14,18H,9-13,15H2,2-3H3,(H,25,29)(H,24,26,27);4-5,10,12,16H,6-9,11,13H2,1-3H3,(H,25,29)(H,24,26,27);2*4-7,13,17H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26);4-8,13,17H,9-12,14-15H2,1-3H3,(H,23,24,25).

What are the key properties of N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?

N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 2005.52 g/mol, XLogP of 16.53, 20 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 159152504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).