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

C31H31N5O2 — CID 3701109

IUPAC7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5OC)CC4)ncnc32)cc1
InChIInChI=1S/C31H31N5O2/c1-3-38-25-15-13-24(14-16-25)36-21-26(23-9-5-4-6-10-23)29-30(32-22-33-31(29)36)35-19-17-34(18-20-35)27-11-7-8-12-28(27)37-2/h4-16,21-22H,3,17-20H2,1-2H3
InChIKeyZVFUBFVRMJJWNX-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.82
Rot. Bonds7

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

7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 3701109) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID3701109
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5OC)CC4)ncnc32)cc1
InChIInChI=1S/C31H31N5O2/c1-3-38-25-15-13-24(14-16-25)36-21-26(23-9-5-4-6-10-23)29-30(32-22-33-31(29)36)35-19-17-34(18-20-35)27-11-7-8-12-28(27)37-2/h4-16,21-22H,3,17-20H2,1-2H3
InChIKeyZVFUBFVRMJJWNX-UHFFFAOYSA-N
XLogP5.82
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[trans-4-(4-Methylpiperazin-1-Yl)cyclohexyl]-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 6539952
Cgp-77675
CID 5311381
6-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-7-[2-(4,4-difluorocyclohexyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023791
1-[2-(4-{3-phenyl-3H-imidazo[4,5-b]pyridin-6-yl}phenoxy)ethyl]piperidine
CID 5329413
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
5-(4-Phenoxyphenyl)-7-(Tetrahydro-2h-Pyran-4-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 22736361
7-(2-cyclopentylethyl)-6-[4-(4-acetylpiperazin-1-yl)phenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023788
5-(4-Phenoxyphenyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 9870993
(4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]phenyl)imidazo[1,2-a]pyridine
CID 10479214
7-Isopropyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 19597433
7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597465
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 25183355

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine (CID 3701109) is 7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine is CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5OC)CC4)ncnc32)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is ZVFUBFVRMJJWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-3-38-25-15-13-24(14-16-25)36-21-26(23-9-5-4-6-10-23)29-30(32-22-33-31(29)36)35-19-17-34(18-20-35)27-11-7-8-12-28(27)37-2/h4-16,21-22H,3,17-20H2,1-2H3.
What are the key properties of 7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 505.62 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 3701109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).