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

C20H23ClN6O — CID 42602095

IUPAC4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN6O/c1-13(14-2-4-15(21)5-3-14)26-19(28)20(22)7-10-27(11-8-20)18-16-6-9-23-17(16)24-12-25-18/h2-6,9,12-13H,7-8,10-11,22H2,1H3,(H,26,28)(H,23,24,25)
InChIKeyRCUDMUZVZCVJCO-UHFFFAOYSA-N
MW398.90 g/mol
LogP2.79
Rot. Bonds4

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

4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 42602095) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID42602095
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN6O/c1-13(14-2-4-15(21)5-3-14)26-19(28)20(22)7-10-27(11-8-20)18-16-6-9-23-17(16)24-12-25-18/h2-6,9,12-13H,7-8,10-11,22H2,1H3,(H,26,28)(H,23,24,25)
InChIKeyRCUDMUZVZCVJCO-UHFFFAOYSA-N
XLogP2.79
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 42602095) is 4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is RCUDMUZVZCVJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-13(14-2-4-15(21)5-3-14)26-19(28)20(22)7-10-27(11-8-20)18-16-6-9-23-17(16)24-12-25-18/h2-6,9,12-13H,7-8,10-11,22H2,1H3,(H,26,28)(H,23,24,25).
What are the key properties of 4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 398.90 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 42602095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).