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'}

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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).