4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

C33H36FN5O — CID 123922110

IUPAC4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2[nH]c(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)c(CC)c2C)cc1C
InChIInChI=1S/C33H36FN5O/c1-5-26-21(4)30(24-9-12-29(40-6-2)20(3)17-24)38-31(26)23-13-15-39(16-14-23)33-27-18-28(37-32(27)35-19-36-33)22-7-10-25(34)11-8-22/h7-12,17-19,23,38H,5-6,13-16H2,1-4H3,(H,35,36,37)
InChIKeyPBYFHSMLFSOAKZ-UHFFFAOYSA-N
MW537.68 g/mol
LogP7.72
Rot. Bonds7

About 4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 123922110) has the molecular formula C33H36FN5O and a molecular weight of 537.68 g/mol. Its IUPAC name is 4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID123922110
Molecular FormulaC33H36FN5O
Molecular Weight537.68 g/mol
Exact Mass537.29
IUPAC Name4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2[nH]c(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)c(CC)c2C)cc1C
InChIInChI=1S/C33H36FN5O/c1-5-26-21(4)30(24-9-12-29(40-6-2)20(3)17-24)38-31(26)23-13-15-39(16-14-23)33-27-18-28(37-32(27)35-19-36-33)22-7-10-25(34)11-8-22/h7-12,17-19,23,38H,5-6,13-16H2,1-4H3,(H,35,36,37)
InChIKeyPBYFHSMLFSOAKZ-UHFFFAOYSA-N
XLogP7.72
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

6-{4-[2-(Dimethylamino)ethoxy]phenyl}-N-(1,3-Dithiolan-2-Ylmethyl)-5-Phenyl-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 11576813
Rwj-68354
CID 9819053
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
(r)-6-(4-Methoxyphenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53759588
Ack1 inhibitor 37
CID 11684994
(2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162643734
N-[(1R)-1-phenylethyl]-6-(2-propan-2-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162647772
6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162648476
(3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 162658432
6-(2-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162667638
2-[2,3'']Bipyridinyl-6''-yl-1-(2,3-dihydro-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 10203901
(3-Methoxy-phenyl)-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-amine
CID 10589889

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 123922110) is 4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is CCOc1ccc(-c2[nH]c(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)c(CC)c2C)cc1C.
What is the InChIKey of 4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is PBYFHSMLFSOAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O/c1-5-26-21(4)30(24-9-12-29(40-6-2)20(3)17-24)38-31(26)23-13-15-39(16-14-23)33-27-18-28(37-32(27)35-19-36-33)22-7-10-25(34)11-8-22/h7-12,17-19,23,38H,5-6,13-16H2,1-4H3,(H,35,36,37).
What are the key properties of 4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 537.68 g/mol, XLogP of 7.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-ethoxy-3-methylphenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 123922110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).