(4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

C23H22ClN7O — CID 122542085

IUPAC(4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ncccc45)n3)CC2)cc1
InChIInChI=1S/C23H22ClN7O/c24-19-13-28-23(30-20(19)18-12-27-21-17(18)2-1-9-26-21)29-16-7-10-31(11-8-16)22(32)14-3-5-15(25)6-4-14/h1-6,9,12-13,16H,7-8,10-11,25H2,(H,26,27)(H,28,29,30)
InChIKeyUIRXGZAFJYYGPE-UHFFFAOYSA-N
MW447.93 g/mol
LogP3.97
Rot. Bonds4

About (4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

(4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 122542085) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is (4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID122542085
Molecular FormulaC23H22ClN7O
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Name(4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ncccc45)n3)CC2)cc1
InChIInChI=1S/C23H22ClN7O/c24-19-13-28-23(30-20(19)18-12-27-21-17(18)2-1-9-26-21)29-16-7-10-31(11-8-16)22(32)14-3-5-15(25)6-4-14/h1-6,9,12-13,16H,7-8,10-11,25H2,(H,26,27)(H,28,29,30)
InChIKeyUIRXGZAFJYYGPE-UHFFFAOYSA-N
XLogP3.97
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide
CID 11682758
(4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 118024502
(5-amino-2-pyridinyl)-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 134543406
[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 139379861
N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118025385
[4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone
CID 118025291
(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 159512776
4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 118417746
[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]-phenylmethanone
CID 87196229
1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid
CID 161183522
4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane
CID 144832697
N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 154046663

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 122542085) is (4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ncccc45)n3)CC2)cc1.
What is the InChIKey of (4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is UIRXGZAFJYYGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O/c24-19-13-28-23(30-20(19)18-12-27-21-17(18)2-1-9-26-21)29-16-7-10-31(11-8-16)22(32)14-3-5-15(25)6-4-14/h1-6,9,12-13,16H,7-8,10-11,25H2,(H,26,27)(H,28,29,30).
What are the key properties of (4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
(4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 447.93 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 122542085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).