4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine

C31H28F3N5 — CID 27537562

IUPAC4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine
SMILESCc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C(F)(F)F)c3)C[C@@H]2C)c1
InChIInChI=1S/C31H28F3N5/c1-21-8-6-12-25(16-21)38-15-14-37(18-22(38)2)29-28-27(23-9-4-3-5-10-23)19-39(30(28)36-20-35-29)26-13-7-11-24(17-26)31(32,33)34/h3-13,16-17,19-20,22H,14-15,18H2,1-2H3/t22-/m0/s1
InChIKeyJDGAPNVLODTFKW-QFIPXVFZSA-N
MW527.59 g/mol
LogP7.13
Rot. Bonds4

About 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine

4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 27537562) has the molecular formula C31H28F3N5 and a molecular weight of 527.59 g/mol. Its IUPAC name is 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine
PubChem CID27537562
Molecular FormulaC31H28F3N5
Molecular Weight527.59 g/mol
Exact Mass527.23
IUPAC Name4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine
SMILESCc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C(F)(F)F)c3)C[C@@H]2C)c1
InChIInChI=1S/C31H28F3N5/c1-21-8-6-12-25(16-21)38-15-14-37(18-22(38)2)29-28-27(23-9-4-3-5-10-23)19-39(30(28)36-20-35-29)26-13-7-11-24(17-26)31(32,33)34/h3-13,16-17,19-20,22H,14-15,18H2,1-2H3/t22-/m0/s1
InChIKeyJDGAPNVLODTFKW-QFIPXVFZSA-N
XLogP7.13
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3511177
4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine
CID 27290260
2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 3467524
4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4617707
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine
CID 4629918
2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 23966269
7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4258683
[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 16646794
5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 20964589
N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 4172529
7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4282190
7-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4232749

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine (CID 27537562) is 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine is Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C(F)(F)F)c3)C[C@@H]2C)c1.
What is the InChIKey of 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is JDGAPNVLODTFKW-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H28F3N5/c1-21-8-6-12-25(16-21)38-15-14-37(18-22(38)2)29-28-27(23-9-4-3-5-10-23)19-39(30(28)36-20-35-29)26-13-7-11-24(17-26)31(32,33)34/h3-13,16-17,19-20,22H,14-15,18H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine?
4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 527.59 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 27537562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).