7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C20H17ClN4O — CID 101044608

IUPAC7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cccc(-c2cn(-c3ccc(CCl)cc3)c3ncnc(N)c23)c1
InChIInChI=1S/C20H17ClN4O/c1-26-16-4-2-3-14(9-16)17-11-25(15-7-5-13(10-21)6-8-15)20-18(17)19(22)23-12-24-20/h2-9,11-12H,10H2,1H3,(H2,22,23,24)
InChIKeyUTUXUPVYLNQTTP-UHFFFAOYSA-N
MW364.84 g/mol
LogP4.42
Rot. Bonds4

About 7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 101044608) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID101044608
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cccc(-c2cn(-c3ccc(CCl)cc3)c3ncnc(N)c23)c1
InChIInChI=1S/C20H17ClN4O/c1-26-16-4-2-3-14(9-16)17-11-25(15-7-5-13(10-21)6-8-15)20-18(17)19(22)23-12-24-20/h2-9,11-12H,10H2,1H3,(H2,22,23,24)
InChIKeyUTUXUPVYLNQTTP-UHFFFAOYSA-N
XLogP4.42
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

7-(3,5-dimethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54548436
(2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol
CID 101099197
7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 54542138
3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide
CID 59073936
3-[4-amino-7-[3-[2-(dimethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 70205863
3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol
CID 70205374
1-chloro-4-(chloromethyl)-2-(3-methoxyphenyl)benzene
CID 82122933
7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597449
7-phenyl-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 11495297
4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 5214975
5-phenyl-7-[4-(2-piperazin-1-ylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 54208528
N-(2-methoxyethyl)-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4053205

Frequently Asked Questions

What is the IUPAC name of 7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 101044608) is 7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is COc1cccc(-c2cn(-c3ccc(CCl)cc3)c3ncnc(N)c23)c1.
What is the InChIKey of 7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UTUXUPVYLNQTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-26-16-4-2-3-14(9-16)17-11-25(15-7-5-13(10-21)6-8-15)20-18(17)19(22)23-12-24-20/h2-9,11-12H,10H2,1H3,(H2,22,23,24).
What are the key properties of 7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 364.84 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 101044608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).