2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol

C23H23ClN4O — CID 23989868

IUPAC2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H23ClN4O/c1-3-17(13-29)27-22-21-19(16-7-5-4-6-8-16)12-28(23(21)26-14-25-22)18-10-9-15(2)20(24)11-18/h4-12,14,17,29H,3,13H2,1-2H3,(H,25,26,27)
InChIKeyNALYMYHQUGPSGR-UHFFFAOYSA-N
MW406.92 g/mol
LogP5.23
Rot. Bonds6

About 2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol

2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 23989868) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID23989868
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H23ClN4O/c1-3-17(13-29)27-22-21-19(16-7-5-4-6-8-16)12-28(23(21)26-14-25-22)18-10-9-15(2)20(24)11-18/h4-12,14,17,29H,3,13H2,1-2H3,(H,25,26,27)
InChIKeyNALYMYHQUGPSGR-UHFFFAOYSA-N
XLogP5.23
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol with MolForge

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Related Compounds

N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 5067370
7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 23933163
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-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4063686
N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4630144
ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 27319378
7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4257226
ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 3323037
7-(4-methylphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4083194
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-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4290002
ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 4146066

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol (CID 23989868) is 2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol is CCC(CO)Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is NALYMYHQUGPSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-3-17(13-29)27-22-21-19(16-7-5-4-6-8-16)12-28(23(21)26-14-25-22)18-10-9-15(2)20(24)11-18/h4-12,14,17,29H,3,13H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 406.92 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 23989868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).