4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine

C31H31N5 — CID 3511177

IUPAC4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2C)c1
InChIInChI=1S/C31H31N5/c1-22-9-7-13-26(17-22)35-16-15-34(19-24(35)3)30-29-28(25-11-5-4-6-12-25)20-36(31(29)33-21-32-30)27-14-8-10-23(2)18-27/h4-14,17-18,20-21,24H,15-16,19H2,1-3H3
InChIKeyHFWVDWFFXBJZFE-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.42
Rot. Bonds4

About 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine

4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 3511177) has the molecular formula C31H31N5 and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID3511177
Molecular FormulaC31H31N5
Molecular Weight473.62 g/mol
Exact Mass473.26
IUPAC Name4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2C)c1
InChIInChI=1S/C31H31N5/c1-22-9-7-13-26(17-22)35-16-15-34(19-24(35)3)30-29-28(25-11-5-4-6-12-25)20-36(31(29)33-21-32-30)27-14-8-10-23(2)18-27/h4-14,17-18,20-21,24H,15-16,19H2,1-3H3
InChIKeyHFWVDWFFXBJZFE-UHFFFAOYSA-N
XLogP6.42
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (CID 3511177) is 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2C)c1.
What is the InChIKey of 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is HFWVDWFFXBJZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5/c1-22-9-7-13-26(17-22)35-16-15-34(19-24(35)3)30-29-28(25-11-5-4-6-12-25)20-36(31(29)33-21-32-30)27-14-8-10-23(2)18-27/h4-14,17-18,20-21,24H,15-16,19H2,1-3H3.
What are the key properties of 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 473.62 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 3511177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).