7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C24H22N6O2 — CID 44565650

IUPAC7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cccc(-c2cn(-c3ccc(OCCn4ccnc4)cc3)c3ncnc(N)c23)c1
InChIInChI=1S/C24H22N6O2/c1-31-20-4-2-3-17(13-20)21-14-30(24-22(21)23(25)27-15-28-24)18-5-7-19(8-6-18)32-12-11-29-10-9-26-16-29/h2-10,13-16H,11-12H2,1H3,(H2,25,27,28)
InChIKeyRDHGFORECCSYET-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.95
Rot. Bonds7

About 7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 44565650) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID44565650
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cccc(-c2cn(-c3ccc(OCCn4ccnc4)cc3)c3ncnc(N)c23)c1
InChIInChI=1S/C24H22N6O2/c1-31-20-4-2-3-17(13-20)21-14-30(24-22(21)23(25)27-15-28-24)18-5-7-19(8-6-18)32-12-11-29-10-9-26-16-29/h2-10,13-16H,11-12H2,1H3,(H2,25,27,28)
InChIKeyRDHGFORECCSYET-UHFFFAOYSA-N
XLogP3.95
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 44565650) is 7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is COc1cccc(-c2cn(-c3ccc(OCCn4ccnc4)cc3)c3ncnc(N)c23)c1.
What is the InChIKey of 7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RDHGFORECCSYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-31-20-4-2-3-17(13-20)21-14-30(24-22(21)23(25)27-15-28-24)18-5-7-19(8-6-18)32-12-11-29-10-9-26-16-29/h2-10,13-16H,11-12H2,1H3,(H2,25,27,28).
What are the key properties of 7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 426.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-imidazol-1-ylethoxy)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44565650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).