[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

C32H39N7O5 — CID 118067207

About [2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 118067207) has the molecular formula C32H39N7O5 and a molecular weight of 601.71 g/mol. Its IUPAC name is [2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 118067207
• Molecular Formula: C32H39N7O5
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.30
• IUPAC Name: [2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
• SMILES: CCCN1CC[C@H](N(C)c2ccc(Nc3nc(Oc4cccc([N+](=O)[O-])c4)c4ccn(COC(=O)C(C)(C)C)c4n3)cc2)C1
• InChI: InChI=1S/C32H39N7O5/c1-6-16-37-17-14-25(20-37)36(5)23-12-10-22(11-13-23)33-31-34-28-27(15-18-38(28)21-43-30(40)32(2,3)4)29(35-31)44-26-9-7-8-24(19-26)39(41)42/h7-13,15,18-19,25H,6,14,16-17,20-21H2,1-5H3,(H,33,34,35)/t25-/m0/s1
• InChIKey: OAKMBDKWYTWDSG-VWLOTQADSA-N
• XLogP: 6.34
• TPSA: 127.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 118067207) is [2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is CCCN1CC[C@H](N(C)c2ccc(Nc3nc(Oc4cccc([N+](=O)[O-])c4)c4ccn(COC(=O)C(C)(C)C)c4n3)cc2)C1.

What is the InChIKey of [2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is OAKMBDKWYTWDSG-VWLOTQADSA-N. The full InChI is InChI=1S/C32H39N7O5/c1-6-16-37-17-14-25(20-37)36(5)23-12-10-22(11-13-23)33-31-34-28-27(15-18-38(28)21-43-30(40)32(2,3)4)29(35-31)44-26-9-7-8-24(19-26)39(41)42/h7-13,15,18-19,25H,6,14,16-17,20-21H2,1-5H3,(H,33,34,35)/t25-/m0/s1.

What are the key properties of [2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?

[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 601.71 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118067207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).