3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide

C24H31N7O2 — CID 123922842

About 3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide

3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 123922842) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide
• PubChem CID: 123922842
• Molecular Formula: C24H31N7O2
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.25
• IUPAC Name: 3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide
• SMILES: CNCCN(C)c1ccc(-c2cc(NCCc3ccc(C(=O)NC)cc3OC)ncn2)cn1
• InChI: InChI=1S/C24H31N7O2/c1-25-11-12-31(3)23-8-7-19(15-28-23)20-14-22(30-16-29-20)27-10-9-17-5-6-18(24(32)26-2)13-21(17)33-4/h5-8,13-16,25H,9-12H2,1-4H3,(H,26,32)(H,27,29,30)
• InChIKey: CURLCVHHLYDWOG-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide?

The IUPAC name of 3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide (CID 123922842) is 3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide.

What is the SMILES notation for 3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide?

The canonical SMILES for 3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide is CNCCN(C)c1ccc(-c2cc(NCCc3ccc(C(=O)NC)cc3OC)ncn2)cn1.

What is the InChIKey of 3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide?

The InChIKey is CURLCVHHLYDWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-25-11-12-31(3)23-8-7-19(15-28-23)20-14-22(30-16-29-20)27-10-9-17-5-6-18(24(32)26-2)13-21(17)33-4/h5-8,13-16,25H,9-12H2,1-4H3,(H,26,32)(H,27,29,30).

What are the key properties of 3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide?

3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 449.56 g/mol, XLogP of 2.22, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-methyl-4-[2-[[6-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 123922842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).