N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine

C36H42N8O2 — CID 145275099

About N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine

N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine (PubChem CID 145275099) has the molecular formula C36H42N8O2 and a molecular weight of 618.79 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine
• PubChem CID: 145275099
• Molecular Formula: C36H42N8O2
• Molecular Weight: 618.79 g/mol
• Exact Mass: 618.34
• IUPAC Name: N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine
• SMILES: C/C=N/C.C=CC/C=C\C.Nc1ncnc2c1c(-c1ccc(CNC(=O)c3cccc4cccnc34)cc1)nn2C1CCC(O)C1
• InChI: InChI=1S/C27H25N7O2.C6H10.C3H7N/c28-25-22-24(33-34(26(22)32-15-31-25)19-10-11-20(35)13-19)18-8-6-16(7-9-18)14-30-27(36)21-5-1-3-17-4-2-12-29-23(17)21;1-3-5-6-4-2;1-3-4-2/h1-9,12,15,19-20,35H,10-11,13-14H2,(H,30,36)(H2,28,31,32);3-4,6H,1,5H2,2H3;3H,1-2H3/b;6-4-;4-3+
• InChIKey: RFTWTRYXOGDKNX-WNMGETPVSA-N
• XLogP: 6.49
• TPSA: 144.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.79
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine?

The IUPAC name of N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine (CID 145275099) is N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine.

What is the SMILES notation for N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine?

The canonical SMILES for N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine is C/C=N/C.C=CC/C=C\C.Nc1ncnc2c1c(-c1ccc(CNC(=O)c3cccc4cccnc34)cc1)nn2C1CCC(O)C1.

What is the InChIKey of N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine?

The InChIKey is RFTWTRYXOGDKNX-WNMGETPVSA-N. The full InChI is InChI=1S/C27H25N7O2.C6H10.C3H7N/c28-25-22-24(33-34(26(22)32-15-31-25)19-10-11-20(35)13-19)18-8-6-16(7-9-18)14-30-27(36)21-5-1-3-17-4-2-12-29-23(17)21;1-3-5-6-4-2;1-3-4-2/h1-9,12,15,19-20,35H,10-11,13-14H2,(H,30,36)(H2,28,31,32);3-4,6H,1,5H2,2H3;3H,1-2H3/b;6-4-;4-3+.

What are the key properties of N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine?

N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine has a molecular weight of 618.79 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine is sourced from PubChem (CID 145275099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).