4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one

C26H31N7O2 — CID 176715420

About 4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one

4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one (PubChem CID 176715420) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one
• PubChem CID: 176715420
• Molecular Formula: C26H31N7O2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.25
• IUPAC Name: 4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one
• SMILES: COC[C@@]1(C)CN(c2ccccn2)c2nc(Nc3ccc(N4CCN(C)C(=O)C4)c(C)c3)ncc21
• InChI: InChI=1S/C26H31N7O2/c1-18-13-19(8-9-21(18)32-12-11-31(3)23(34)15-32)29-25-28-14-20-24(30-25)33(16-26(20,2)17-35-4)22-7-5-6-10-27-22/h5-10,13-14H,11-12,15-17H2,1-4H3,(H,28,29,30)/t26-/m1/s1
• InChIKey: YFLPGZRCUUPNOR-AREMUKBSSA-N
• XLogP: 3.26
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one?

The IUPAC name of 4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one (CID 176715420) is 4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one.

What is the SMILES notation for 4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one?

The canonical SMILES for 4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one is COC[C@@]1(C)CN(c2ccccn2)c2nc(Nc3ccc(N4CCN(C)C(=O)C4)c(C)c3)ncc21.

What is the InChIKey of 4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one?

The InChIKey is YFLPGZRCUUPNOR-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-18-13-19(8-9-21(18)32-12-11-31(3)23(34)15-32)29-25-28-14-20-24(30-25)33(16-26(20,2)17-35-4)22-7-5-6-10-27-22/h5-10,13-14H,11-12,15-17H2,1-4H3,(H,28,29,30)/t26-/m1/s1.

What are the key properties of 4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one?

4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one has a molecular weight of 473.58 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 176715420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).