6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one

C25H29N7O2 — CID 176715349

About 6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one

6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 176715349) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
• PubChem CID: 176715349
• Molecular Formula: C25H29N7O2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.24
• IUPAC Name: 6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
• SMILES: CNCc1cccc(N2C[C@@](C)(COC)c3cnc(Nc4ccc5c(c4)C(=O)N(C)C5)nc32)n1
• InChI: InChI=1S/C25H29N7O2/c1-25(15-34-4)14-32(21-7-5-6-18(28-21)11-26-2)22-20(25)12-27-24(30-22)29-17-9-8-16-13-31(3)23(33)19(16)10-17/h5-10,12,26H,11,13-15H2,1-4H3,(H,27,29,30)/t25-/m0/s1
• InChIKey: ZYPJFFYDCAEQFE-VWLOTQADSA-N
• XLogP: 2.98
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one (CID 176715349) is 6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one is CNCc1cccc(N2C[C@@](C)(COC)c3cnc(Nc4ccc5c(c4)C(=O)N(C)C5)nc32)n1.

What is the InChIKey of 6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?

The InChIKey is ZYPJFFYDCAEQFE-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-25(15-34-4)14-32(21-7-5-6-18(28-21)11-26-2)22-20(25)12-27-24(30-22)29-17-9-8-16-13-31(3)23(33)19(16)10-17/h5-10,12,26H,11,13-15H2,1-4H3,(H,27,29,30)/t25-/m0/s1.

What are the key properties of 6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?

6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 459.55 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 176715349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).