[4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid

C22H25ClN6O3 — CID 68731800

IUPAC[4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid
SMILESCCN(C(=O)C1(CNC(=O)O)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN6O3/c1-2-29(16-5-3-15(23)4-6-16)20(30)22(13-25-21(31)32)8-11-28(12-9-22)19-17-7-10-24-18(17)26-14-27-19/h3-7,10,14,25H,2,8-9,11-13H2,1H3,(H,31,32)(H,24,26,27)
InChIKeyXHIBWSGRXCJLEH-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.52
Rot. Bonds6

About [4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid

[4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid (PubChem CID 68731800) has the molecular formula C22H25ClN6O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid
PubChem CID68731800
Molecular FormulaC22H25ClN6O3
Molecular Weight456.93 g/mol
Exact Mass456.17
IUPAC Name[4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid
SMILESCCN(C(=O)C1(CNC(=O)O)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN6O3/c1-2-29(16-5-3-15(23)4-6-16)20(30)22(13-25-21(31)32)8-11-28(12-9-22)19-17-7-10-24-18(17)26-14-27-19/h3-7,10,14,25H,2,8-9,11-13H2,1H3,(H,31,32)(H,24,26,27)
InChIKeyXHIBWSGRXCJLEH-UHFFFAOYSA-N
XLogP3.52
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 68729763
4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56866271
[4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid
CID 68664236
4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol
CID 178015306
4-(aminomethyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 59322288
4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine
CID 172779000
4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 142704434
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-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 68731425
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 24965008
4-amino-N-[(4-chlorophenyl)methylidene]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 176576811

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid (CID 68731800) is [4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid is CCN(C(=O)C1(CNC(=O)O)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid?
The InChIKey is XHIBWSGRXCJLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3/c1-2-29(16-5-3-15(23)4-6-16)20(30)22(13-25-21(31)32)8-11-28(12-9-22)19-17-7-10-24-18(17)26-14-27-19/h3-7,10,14,25H,2,8-9,11-13H2,1H3,(H,31,32)(H,24,26,27).
What are the key properties of [4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid?
[4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid has a molecular weight of 456.93 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)-ethylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 68731800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).