6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C23H21ClN4O — CID 12968172

IUPAC6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(Cl)n2C1CCCC1
InChIInChI=1S/C23H21ClN4O/c24-21-19(15-10-12-18(13-11-15)29-17-8-2-1-3-9-17)20-22(25)26-14-27-23(20)28(21)16-6-4-5-7-16/h1-3,8-14,16H,4-7H2,(H2,25,26,27)
InChIKeyKNDIBTBKZBMNBL-UHFFFAOYSA-N
MW404.90 g/mol
LogP6.24
Rot. Bonds4

About 6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 12968172) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID12968172
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(Cl)n2C1CCCC1
InChIInChI=1S/C23H21ClN4O/c24-21-19(15-10-12-18(13-11-15)29-17-8-2-1-3-9-17)20-22(25)26-14-27-23(20)28(21)16-6-4-5-7-16/h1-3,8-14,16H,4-7H2,(H2,25,26,27)
InChIKeyKNDIBTBKZBMNBL-UHFFFAOYSA-N
XLogP6.24
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857293
7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 167079933
(4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one
CID 90159015
3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol
CID 163376647
6-methyl-5-(4-phenoxyphenyl)-7-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 90150400
6-bromo-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 22736318
tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 90150186
3-[4-amino-6-carbamoyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylic acid
CID 90150392
7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine
CID 156857412
1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163405666
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
tert-butyl 3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150333

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 12968172) is 6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(Cl)n2C1CCCC1.
What is the InChIKey of 6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KNDIBTBKZBMNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c24-21-19(15-10-12-18(13-11-15)29-17-8-2-1-3-9-17)20-22(25)26-14-27-23(20)28(21)16-6-4-5-7-16/h1-3,8-14,16H,4-7H2,(H2,25,26,27).
What are the key properties of 6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 404.90 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 12968172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).