[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate

C₂₀H₂₅ClN₆O₃ — CID 88579445

About [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate

[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate (PubChem CID 88579445) has the molecular formula C₂₀H₂₅ClN₆O₃ and a molecular weight of 432.91 g/mol. Its IUPAC name is [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate
• PubChem CID: 88579445
• Molecular Formula: C₂₀H₂₅ClN₆O₃
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.17
• IUPAC Name: [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate
• SMILES: COc1c(C)cnc(Cn2cc(COC(=O)CN(C)C)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C20H25ClN6O3/c1-11-6-23-14(12(2)17(11)29-5)8-27-7-13(10-30-15(28)9-26(3)4)16-18(21)24-20(22)25-19(16)27/h6-7H,8-10H2,1-5H3,(H2,22,24,25)
• InChIKey: VUMHXDKTTFVXOM-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate?

The IUPAC name of [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate (CID 88579445) is [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate.

What is the SMILES notation for [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate?

The canonical SMILES for [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate is COc1c(C)cnc(Cn2cc(COC(=O)CN(C)C)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate?

The InChIKey is VUMHXDKTTFVXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O3/c1-11-6-23-14(12(2)17(11)29-5)8-27-7-13(10-30-15(28)9-26(3)4)16-18(21)24-20(22)25-19(16)27/h6-7H,8-10H2,1-5H3,(H2,22,24,25).

What are the key properties of [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate?

[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate has a molecular weight of 432.91 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 88579445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88579445 — identifiers, structure, computed properties (public domain)

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