7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine

C24H25ClN5+ — CID 4290002

IUPAC7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(N4CC[NH+](C)CC4)ncnc32)cc1Cl
InChIInChI=1S/C24H24ClN5/c1-17-8-9-19(14-21(17)25)30-15-20(18-6-4-3-5-7-18)22-23(26-16-27-24(22)30)29-12-10-28(2)11-13-29/h3-9,14-16H,10-13H2,1-2H3/p+1
InChIKeyRINLUFKWTAKZJL-UHFFFAOYSA-O
MW418.95 g/mol
LogP3.38
Rot. Bonds3

About 7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine

7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 4290002) has the molecular formula C24H25ClN5+ and a molecular weight of 418.95 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID4290002
Molecular FormulaC24H25ClN5+
Molecular Weight418.95 g/mol
Exact Mass418.18
IUPAC Name7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(N4CC[NH+](C)CC4)ncnc32)cc1Cl
InChIInChI=1S/C24H24ClN5/c1-17-8-9-19(14-21(17)25)30-15-20(18-6-4-3-5-7-18)22-23(26-16-27-24(22)30)29-12-10-28(2)11-13-29/h3-9,14-16H,10-13H2,1-2H3/p+1
InChIKeyRINLUFKWTAKZJL-UHFFFAOYSA-O
XLogP3.38
TPSA38.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4086108
7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4282190
ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 3323037
ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 4146066
7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 171692056
7-(3-chlorophenyl)-5-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
CID 1069978
7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4258683
N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4630144
7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 46240646
7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4257226
7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4081137
7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4063686

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine (CID 4290002) is 7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine is Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CC[NH+](C)CC4)ncnc32)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is RINLUFKWTAKZJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24ClN5/c1-17-8-9-19(14-21(17)25)30-15-20(18-6-4-3-5-7-18)22-23(26-16-27-24(22)30)29-12-10-28(2)11-13-29/h3-9,14-16H,10-13H2,1-2H3/p+1.
What are the key properties of 7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine?
7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 418.95 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 4290002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).