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

C20H23ClN6O2 — CID 164629029

IUPACmethyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(n2cc(-c3ccc(Cl)c(N)c3)c3c(N)ncnc32)CC1
InChIInChI=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)
InChIKeyUYXYKLOTLJDLNL-UHFFFAOYSA-N
MW414.90 g/mol
LogP3.76
Rot. Bonds3

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 Namemethyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate
PubChem CID164629029
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Namemethyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(n2cc(-c3ccc(Cl)c(N)c3)c3c(N)ncnc32)CC1
InChIInChI=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)
InChIKeyUYXYKLOTLJDLNL-UHFFFAOYSA-N
XLogP3.76
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).