Methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate

C₂₀H₂₃ClN₆O₂ — CID 164629029

About Methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate

Methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate (PubChem CID 164629029) has the molecular formula C₂₀H₂₃ClN₆O₂ and a molecular weight of 414.90 g/mol. Its IUPAC name is methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate
• PubChem CID: 164629029
• Molecular Formula: C₂₀H₂₃ClN₆O₂
• Molecular Weight: 414.90 g/mol
• Exact Mass: 414.16
• IUPAC Name: methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate
• SMILES: COC(=O)NC1CCC(n2cc(-c3ccc(Cl)c(N)c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C20H23ClN6O2/c1-29-20(28)26-12-3-5-13(6-4-12)27-9-14(11-2-7-15(21)16(22)8-11)17-18(23)24-10-25-19(17)27/h2,7-10,12-13H,3-6,22H2,1H3,(H,26,28)(H2,23,24,25)
• InChIKey: UYXYKLOTLJDLNL-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 121.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.90
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate?

The IUPAC name of Methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate (CID 164629029) is methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate.

What is the SMILES notation for Methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate?

The canonical SMILES for Methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate is COC(=O)NC1CCC(n2cc(-c3ccc(Cl)c(N)c3)c3c(N)ncnc32)CC1.

What is the InChIKey of Methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate?

The InChIKey is UYXYKLOTLJDLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-29-20(28)26-12-3-5-13(6-4-12)27-9-14(11-2-7-15(21)16(22)8-11)17-18(23)24-10-25-19(17)27/h2,7-10,12-13H,3-6,22H2,1H3,(H,26,28)(H2,23,24,25).

What are the key properties of Methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate?

Methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate has a molecular weight of 414.90 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate is sourced from PubChem (CID 164629029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164629029 — identifiers, structure, computed properties (public domain)

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