N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide

C23H22Cl2N6O3 — CID 160706218

About N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide

N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 160706218) has the molecular formula C23H22Cl2N6O3 and a molecular weight of 501.37 g/mol. Its IUPAC name is N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 160706218
• Molecular Formula: C23H22Cl2N6O3
• Molecular Weight: 501.37 g/mol
• Exact Mass: 500.11
• IUPAC Name: N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cn(C)nc1Cc1ncc2c(ccn2Cc2c(Cl)c(OC)cc(OC)c2Cl)n1
• InChI: InChI=1S/C23H22Cl2N6O3/c1-5-21(32)28-16-12-30(2)29-15(16)8-20-26-10-17-14(27-20)6-7-31(17)11-13-22(24)18(33-3)9-19(34-4)23(13)25/h5-7,9-10,12H,1,8,11H2,2-4H3,(H,28,32)
• InChIKey: XQMNOEFTUQQVMY-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide (CID 160706218) is N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cn(C)nc1Cc1ncc2c(ccn2Cc2c(Cl)c(OC)cc(OC)c2Cl)n1.

What is the InChIKey of N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide?

The InChIKey is XQMNOEFTUQQVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O3/c1-5-21(32)28-16-12-30(2)29-15(16)8-20-26-10-17-14(27-20)6-7-31(17)11-13-22(24)18(33-3)9-19(34-4)23(13)25/h5-7,9-10,12H,1,8,11H2,2-4H3,(H,28,32).

What are the key properties of N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide?

N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 501.37 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 160706218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).