acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine

C29H38N5O3P — CID 164564238

About acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine

acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 164564238) has the molecular formula C29H38N5O3P and a molecular weight of 535.63 g/mol. Its IUPAC name is acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine
• PubChem CID: 164564238
• Molecular Formula: C29H38N5O3P
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.27
• IUPAC Name: acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine
• SMILES: CC(=O)O.COc1cc(N(C)CCN(C)C)ccc1-c1cc2c(Nc3ccccc3P(C)C)ccnc2[nH]1
• InChI: InChI=1S/C27H34N5OP.C2H4O2/c1-31(2)15-16-32(3)19-11-12-20(25(17-19)33-4)24-18-21-22(13-14-28-27(21)30-24)29-23-9-7-8-10-26(23)34(5)6;1-2(3)4/h7-14,17-18H,15-16H2,1-6H3,(H2,28,29,30);1H3,(H,3,4)
• InChIKey: IRMLOQVRZGPYSX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 93.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine?

The IUPAC name of acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 164564238) is acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine.

What is the SMILES notation for acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine?

The canonical SMILES for acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine is CC(=O)O.COc1cc(N(C)CCN(C)C)ccc1-c1cc2c(Nc3ccccc3P(C)C)ccnc2[nH]1.

What is the InChIKey of acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine?

The InChIKey is IRMLOQVRZGPYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N5OP.C2H4O2/c1-31(2)15-16-32(3)19-11-12-20(25(17-19)33-4)24-18-21-22(13-14-28-27(21)30-24)29-23-9-7-8-10-26(23)34(5)6;1-2(3)4/h7-14,17-18H,15-16H2,1-6H3,(H2,28,29,30);1H3,(H,3,4).

What are the key properties of acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine?

acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 535.63 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 164564238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).