1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone

C29H27N7O2S — CID 145251032

About 1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 145251032) has the molecular formula C29H27N7O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is 1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 145251032
• Molecular Formula: C29H27N7O2S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.19
• IUPAC Name: 1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2nccc3[nH]c(C4=NCNc5ccc(-c6cncc(OCCN(C)C)c6)nc54)cc23)s1
• InChI: InChI=1S/C29H27N7O2S/c1-17(37)25-6-7-26(39-25)27-20-13-24(34-22(20)8-9-31-27)28-29-23(32-16-33-28)5-4-21(35-29)18-12-19(15-30-14-18)38-11-10-36(2)3/h4-9,12-15,32,34H,10-11,16H2,1-3H3
• InChIKey: YNCJPXHLKNQFIJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 108.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 145251032) is 1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(C4=NCNc5ccc(-c6cncc(OCCN(C)C)c6)nc54)cc23)s1.

What is the InChIKey of 1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is YNCJPXHLKNQFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2S/c1-17(37)25-6-7-26(39-25)27-20-13-24(34-22(20)8-9-31-27)28-29-23(32-16-33-28)5-4-21(35-29)18-12-19(15-30-14-18)38-11-10-36(2)3/h4-9,12-15,32,34H,10-11,16H2,1-3H3.

What are the key properties of 1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 537.65 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1,2-dihydropyrido[3,2-d]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 145251032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).