N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine

C29H33N7S — CID 167591479

About N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine

N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 167591479) has the molecular formula C29H33N7S and a molecular weight of 511.70 g/mol. Its IUPAC name is N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 167591479
• Molecular Formula: C29H33N7S
• Molecular Weight: 511.70 g/mol
• Exact Mass: 511.25
• IUPAC Name: N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine
• SMILES: Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(CCCn3ccnc3)ncc2n1
• InChI: InChI=1S/C29H33N7S/c1-20(27-11-12-28(37-27)24-10-6-5-8-22(24)18-35(3)4)32-29-25-16-23(9-7-14-36-15-13-30-19-36)31-17-26(25)33-21(2)34-29/h5-6,8,10-13,15-17,19-20H,7,9,14,18H2,1-4H3,(H,32,33,34)
• InChIKey: IMMYITLMMAHVAG-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine (CID 167591479) is N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine is Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(CCCn3ccnc3)ncc2n1.

What is the InChIKey of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is IMMYITLMMAHVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7S/c1-20(27-11-12-28(37-27)24-10-6-5-8-22(24)18-35(3)4)32-29-25-16-23(9-7-14-36-15-13-30-19-36)31-17-26(25)33-21(2)34-29/h5-6,8,10-13,15-17,19-20H,7,9,14,18H2,1-4H3,(H,32,33,34).

What are the key properties of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine?

N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 511.70 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-6-(3-imidazol-1-ylpropyl)-2-methylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167591479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).