4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C22H27ClN6O — CID 142704434

IUPAC4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESC[C@H](NC(=O)C1(CCN)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN6O/c1-15(16-2-4-17(23)5-3-16)28-21(30)22(7-10-24)8-12-29(13-9-22)20-18-6-11-25-19(18)26-14-27-20/h2-6,11,14-15H,7-10,12-13,24H2,1H3,(H,28,30)(H,25,26,27)/t15-/m0/s1
InChIKeyZWWZGAPFAPVJAA-HNNXBMFYSA-N
MW426.95 g/mol
LogP3.42
Rot. Bonds6

About 4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 142704434) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID142704434
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESC[C@H](NC(=O)C1(CCN)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN6O/c1-15(16-2-4-17(23)5-3-16)28-21(30)22(7-10-24)8-12-29(13-9-22)20-18-6-11-25-19(18)26-14-27-20/h2-6,11,14-15H,7-10,12-13,24H2,1H3,(H,28,30)(H,25,26,27)/t15-/m0/s1
InChIKeyZWWZGAPFAPVJAA-HNNXBMFYSA-N
XLogP3.42
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid
CID 66673808
4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56866271
4-(aminomethyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 59322288
4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 68731425
(2S)-3-amino-2-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52942566
4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine
CID 172779000
4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol
CID 178015306
tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate
CID 153062777
tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 143788153
[4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid
CID 68731800
2-amino-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 59395903
(2R)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52947428

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 142704434) is 4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is C[C@H](NC(=O)C1(CCN)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is ZWWZGAPFAPVJAA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-15(16-2-4-17(23)5-3-16)28-21(30)22(7-10-24)8-12-29(13-9-22)20-18-6-11-25-19(18)26-14-27-20/h2-6,11,14-15H,7-10,12-13,24H2,1H3,(H,28,30)(H,25,26,27)/t15-/m0/s1.
What are the key properties of 4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 142704434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).