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

C20H23ClN6O — CID 45142026

IUPAC4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H23ClN6O/c1-26(12-14-2-4-15(21)5-3-14)19(28)20(22)7-10-27(11-8-20)18-16-6-9-23-17(16)24-13-25-18/h2-6,9,13H,7-8,10-12,22H2,1H3,(H,23,24,25)
InChIKeyNFJQCAXRJLNJSJ-UHFFFAOYSA-N
MW398.90 g/mol
LogP2.57
Rot. Bonds4

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

4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 45142026) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID45142026
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H23ClN6O/c1-26(12-14-2-4-15(21)5-3-14)19(28)20(22)7-10-27(11-8-20)18-16-6-9-23-17(16)24-13-25-18/h2-6,9,13H,7-8,10-12,22H2,1H3,(H,23,24,25)
InChIKeyNFJQCAXRJLNJSJ-UHFFFAOYSA-N
XLogP2.57
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 45142026) is 4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CN(Cc1ccc(Cl)cc1)C(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is NFJQCAXRJLNJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-26(12-14-2-4-15(21)5-3-14)19(28)20(22)7-10-27(11-8-20)18-16-6-9-23-17(16)24-13-25-18/h2-6,9,13H,7-8,10-12,22H2,1H3,(H,23,24,25).
What are the key properties of 4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 398.90 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-chlorophenyl)methyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 45142026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).