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

C21H26N6O3S — CID 71583050

IUPAC4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H26N6O3S/c1-14(15-3-5-16(6-4-15)31(2,29)30)26-20(28)21(22)8-11-27(12-9-21)19-17-7-10-23-18(17)24-13-25-19/h3-7,10,13-14H,8-9,11-12,22H2,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyVEWPUFBIMQZXRG-UHFFFAOYSA-N
MW442.55 g/mol
LogP1.54
Rot. Bonds5

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

4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 71583050) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID71583050
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H26N6O3S/c1-14(15-3-5-16(6-4-15)31(2,29)30)26-20(28)21(22)8-11-27(12-9-21)19-17-7-10-23-18(17)24-13-25-19/h3-7,10,13-14H,8-9,11-12,22H2,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyVEWPUFBIMQZXRG-UHFFFAOYSA-N
XLogP1.54
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 71583050) is 4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[1-(4-methylsulfonylphenyl)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(S(C)(=O)=O)cc1.
What is the InChIKey of 4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is VEWPUFBIMQZXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-14(15-3-5-16(6-4-15)31(2,29)30)26-20(28)21(22)8-11-27(12-9-21)19-17-7-10-23-18(17)24-13-25-19/h3-7,10,13-14H,8-9,11-12,22H2,1-2H3,(H,26,28)(H,23,24,25).
What are the key properties of 4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 442.55 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 71583050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).