2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde

C57H81N11O6 — CID 167479849

About 2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde

2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde (PubChem CID 167479849) has the molecular formula C57H81N11O6 and a molecular weight of 1016.35 g/mol. Its IUPAC name is 2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde
• PubChem CID: 167479849
• Molecular Formula: C57H81N11O6
• Molecular Weight: 1016.35 g/mol
• Exact Mass: 1015.64
• IUPAC Name: 2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde
• SMILES: C=O.CC1CCN(CCC2CCNCCC(N3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)CCNCC2)CC1.CNC(=O)C(CCC=O)N(C)C.O=Cc1ccccc1C=O
• InChI: InChI=1S/C40H57N9O.C8H16N2O2.C8H6O2.CH2O/c1-30-15-24-47(25-16-30)26-17-31-11-20-42-22-13-33(14-23-43-21-12-31)48-27-18-34(19-28-48)49-40-37(39(41)44-29-45-40)38(46-49)32-7-9-36(10-8-32)50-35-5-3-2-4-6-35;1-9-8(12)7(10(2)3)5-4-6-11;9-5-7-3-1-2-4-8(7)6-10;1-2/h2-10,29-31,33-34,42-43H,11-28H2,1H3,(H2,41,44,45);6-7H,4-5H2,1-3H3,(H,9,12);1-6H;1H2
• InChIKey: JSFAQKLQWNFWPU-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 210.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.35
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde?

The IUPAC name of 2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde (CID 167479849) is 2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde.

What is the SMILES notation for 2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde?

The canonical SMILES for 2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde is C=O.CC1CCN(CCC2CCNCCC(N3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)CCNCC2)CC1.CNC(=O)C(CCC=O)N(C)C.O=Cc1ccccc1C=O.

What is the InChIKey of 2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde?

The InChIKey is JSFAQKLQWNFWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N9O.C8H16N2O2.C8H6O2.CH2O/c1-30-15-24-47(25-16-30)26-17-31-11-20-42-22-13-33(14-23-43-21-12-31)48-27-18-34(19-28-48)49-40-37(39(41)44-29-45-40)38(46-49)32-7-9-36(10-8-32)50-35-5-3-2-4-6-35;1-9-8(12)7(10(2)3)5-4-6-11;9-5-7-3-1-2-4-8(7)6-10;1-2/h2-10,29-31,33-34,42-43H,11-28H2,1H3,(H2,41,44,45);6-7H,4-5H2,1-3H3,(H,9,12);1-6H;1H2.

What are the key properties of 2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde?

2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde has a molecular weight of 1016.35 g/mol, XLogP of 7.13, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-methyl-5-oxopentanamide;formaldehyde;1-[1-[10-[2-(4-methylpiperidin-1-yl)ethyl]-1,7-diazacyclododec-4-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;phthalaldehyde is sourced from PubChem (CID 167479849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).