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

C25H25ClN4 — CID 4176594

IUPAC7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C25H25ClN4/c1-29(20-12-6-3-7-13-20)24-23-22(18-9-4-2-5-10-18)16-30(25(23)28-17-27-24)21-14-8-11-19(26)15-21/h2,4-5,8-11,14-17,20H,3,6-7,12-13H2,1H3
InChIKeyWJJMYPGXQFEEQA-UHFFFAOYSA-N
MW416.96 g/mol
LogP6.51
Rot. Bonds4

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

7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4176594) has the molecular formula C25H25ClN4 and a molecular weight of 416.96 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4176594
Molecular FormulaC25H25ClN4
Molecular Weight416.96 g/mol
Exact Mass416.18
IUPAC Name7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C25H25ClN4/c1-29(20-12-6-3-7-13-20)24-23-22(18-9-4-2-5-10-18)16-30(25(23)28-17-27-24)21-14-8-11-19(26)15-21/h2,4-5,8-11,14-17,20H,3,6-7,12-13H2,1H3
InChIKeyWJJMYPGXQFEEQA-UHFFFAOYSA-N
XLogP6.51
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.96
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4176594) is 7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1)C1CCCCC1.
What is the InChIKey of 7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WJJMYPGXQFEEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4/c1-29(20-12-6-3-7-13-20)24-23-22(18-9-4-2-5-10-18)16-30(25(23)28-17-27-24)21-14-8-11-19(26)15-21/h2,4-5,8-11,14-17,20H,3,6-7,12-13H2,1H3.
What are the key properties of 7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 416.96 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4176594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).