7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C28H25ClN4O2 — CID 4111421

IUPAC7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C28H25ClN4O2/c1-34-24-12-11-19(15-25(24)35-2)13-14-30-27-26-23(20-7-4-3-5-8-20)17-33(28(26)32-18-31-27)22-10-6-9-21(29)16-22/h3-12,15-18H,13-14H2,1-2H3,(H,30,31,32)
InChIKeyQBSIRXQWVQVDCN-UHFFFAOYSA-N
MW484.99 g/mol
LogP6.41
Rot. Bonds8

About 7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4111421) has the molecular formula C28H25ClN4O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4111421
Molecular FormulaC28H25ClN4O2
Molecular Weight484.99 g/mol
Exact Mass484.17
IUPAC Name7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C28H25ClN4O2/c1-34-24-12-11-19(15-25(24)35-2)13-14-30-27-26-23(20-7-4-3-5-8-20)17-33(28(26)32-18-31-27)22-10-6-9-21(29)16-22/h3-12,15-18H,13-14H2,1-2H3,(H,30,31,32)
InChIKeyQBSIRXQWVQVDCN-UHFFFAOYSA-N
XLogP6.41
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4111421) is 7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1OC.
What is the InChIKey of 7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QBSIRXQWVQVDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2/c1-34-24-12-11-19(15-25(24)35-2)13-14-30-27-26-23(20-7-4-3-5-8-20)17-33(28(26)32-18-31-27)22-10-6-9-21(29)16-22/h3-12,15-18H,13-14H2,1-2H3,(H,30,31,32).
What are the key properties of 7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 484.99 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4111421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).