N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine

C30H39N7S — CID 168954178

About N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine

N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine (PubChem CID 168954178) has the molecular formula C30H39N7S and a molecular weight of 529.76 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
• PubChem CID: 168954178
• Molecular Formula: C30H39N7S
• Molecular Weight: 529.76 g/mol
• Exact Mass: 529.30
• IUPAC Name: N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
• SMILES: Cc1nnc(N[C@H](C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCC(N(C)C)CC3)cnc12
• InChI: InChI=1S/C30H39N7S/c1-20(27-11-12-28(38-27)25-10-8-7-9-22(25)19-35(3)4)32-30-26-17-24(18-31-29(26)21(2)33-34-30)37-15-13-23(14-16-37)36(5)6/h7-12,17-18,20,23H,13-16,19H2,1-6H3,(H,32,34)/t20-/m1/s1
• InChIKey: BCKJNXWICANGRL-HXUWFJFHSA-N
• XLogP: 5.83
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.76
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?

The IUPAC name of N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine (CID 168954178) is N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine.

What is the SMILES notation for N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?

The canonical SMILES for N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine is Cc1nnc(N[C@H](C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCC(N(C)C)CC3)cnc12.

What is the InChIKey of N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?

The InChIKey is BCKJNXWICANGRL-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H39N7S/c1-20(27-11-12-28(38-27)25-10-8-7-9-22(25)19-35(3)4)32-30-26-17-24(18-31-29(26)21(2)33-34-30)37-15-13-23(14-16-37)36(5)6/h7-12,17-18,20,23H,13-16,19H2,1-6H3,(H,32,34)/t20-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?

N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine has a molecular weight of 529.76 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-3-[4-(dimethylamino)piperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 168954178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).