N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide

C32H40N8O2S — CID 146197370

About N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide

N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide (PubChem CID 146197370) has the molecular formula C32H40N8O2S and a molecular weight of 600.79 g/mol. Its IUPAC name is N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide
• PubChem CID: 146197370
• Molecular Formula: C32H40N8O2S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.30
• IUPAC Name: N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide
• SMILES: Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CC(NC(=O)CN4CCOCC4)C3)ncc2n1
• InChI: InChI=1S/C32H40N8O2S/c1-21(28-9-10-29(43-28)25-8-6-5-7-23(25)17-38(3)4)34-32-26-15-30(33-16-27(26)35-22(2)36-32)40-18-24(19-40)37-31(41)20-39-11-13-42-14-12-39/h5-10,15-16,21,24H,11-14,17-20H2,1-4H3,(H,37,41)(H,34,35,36)
• InChIKey: SRLSKYFOIDUEKP-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide?

The IUPAC name of N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide (CID 146197370) is N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide is Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CC(NC(=O)CN4CCOCC4)C3)ncc2n1.

What is the InChIKey of N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide?

The InChIKey is SRLSKYFOIDUEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O2S/c1-21(28-9-10-29(43-28)25-8-6-5-7-23(25)17-38(3)4)34-32-26-15-30(33-16-27(26)35-22(2)36-32)40-18-24(19-40)37-31(41)20-39-11-13-42-14-12-39/h5-10,15-16,21,24H,11-14,17-20H2,1-4H3,(H,37,41)(H,34,35,36).

What are the key properties of N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide?

N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide has a molecular weight of 600.79 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 146197370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).