N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine

C30H33ClN6O — CID 170194642

About N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine

N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine (PubChem CID 170194642) has the molecular formula C30H33ClN6O and a molecular weight of 529.09 g/mol. Its IUPAC name is N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine.

Molecular Properties

• Compound Name: N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine
• PubChem CID: 170194642
• Molecular Formula: C30H33ClN6O
• Molecular Weight: 529.09 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine
• SMILES: C#Cc1nc(OC[C@@H]2CCCN2C)nc(N2CC3CCC(C2)N3)c1/C=N/Cc1cccc2cccc(Cl)c12
• InChI: InChI=1S/C30H33ClN6O/c1-3-27-25(16-32-15-21-9-4-7-20-8-5-11-26(31)28(20)21)29(37-17-22-12-13-23(18-37)33-22)35-30(34-27)38-19-24-10-6-14-36(24)2/h1,4-5,7-9,11,16,22-24,33H,6,10,12-15,17-19H2,2H3/b32-16+/t22?,23?,24-/m0/s1
• InChIKey: APQMSWXQDACERH-MXEGIEIUSA-N
• XLogP: 4.30
• TPSA: 65.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.09
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine?

The IUPAC name of N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine (CID 170194642) is N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine.

What is the SMILES notation for N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine?

The canonical SMILES for N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine is C#Cc1nc(OC[C@@H]2CCCN2C)nc(N2CC3CCC(C2)N3)c1/C=N/Cc1cccc2cccc(Cl)c12.

What is the InChIKey of N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine?

The InChIKey is APQMSWXQDACERH-MXEGIEIUSA-N. The full InChI is InChI=1S/C30H33ClN6O/c1-3-27-25(16-32-15-21-9-4-7-20-8-5-11-26(31)28(20)21)29(37-17-22-12-13-23(18-37)33-22)35-30(34-27)38-19-24-10-6-14-36(24)2/h1,4-5,7-9,11,16,22-24,33H,6,10,12-15,17-19H2,2H3/b32-16+/t22?,23?,24-/m0/s1.

What are the key properties of N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine?

N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine has a molecular weight of 529.09 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8-chloronaphthalen-1-yl)methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-ethynyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-5-yl]methanimine is sourced from PubChem (CID 170194642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).