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

C15H19N7O — CID 122432241

IUPAC(3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide
SMILESCN(c1ncnc2[nH]ccc12)N1CCC[C@@H](C(=O)NCC#N)C1
InChIInChI=1S/C15H19N7O/c1-21(14-12-4-6-17-13(12)19-10-20-14)22-8-2-3-11(9-22)15(23)18-7-5-16/h4,6,10-11H,2-3,7-9H2,1H3,(H,18,23)(H,17,19,20)/t11-/m1/s1
InChIKeyZSDNEXABROUHAK-LLVKDONJSA-N
MW313.37 g/mol
LogP0.66
Rot. Bonds4

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

(3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide (PubChem CID 122432241) has the molecular formula C15H19N7O and a molecular weight of 313.37 g/mol. Its IUPAC name is (3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide
PubChem CID122432241
Molecular FormulaC15H19N7O
Molecular Weight313.37 g/mol
Exact Mass313.17
IUPAC Name(3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide
SMILESCN(c1ncnc2[nH]ccc12)N1CCC[C@@H](C(=O)NCC#N)C1
InChIInChI=1S/C15H19N7O/c1-21(14-12-4-6-17-13(12)19-10-20-14)22-8-2-3-11(9-22)15(23)18-7-5-16/h4,6,10-11H,2-3,7-9H2,1H3,(H,18,23)(H,17,19,20)/t11-/m1/s1
InChIKeyZSDNEXABROUHAK-LLVKDONJSA-N
XLogP0.66
TPSA100.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide (CID 122432241) is (3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide is CN(c1ncnc2[nH]ccc12)N1CCC[C@@H](C(=O)NCC#N)C1.
What is the InChIKey of (3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide?
The InChIKey is ZSDNEXABROUHAK-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N7O/c1-21(14-12-4-6-17-13(12)19-10-20-14)22-8-2-3-11(9-22)15(23)18-7-5-16/h4,6,10-11H,2-3,7-9H2,1H3,(H,18,23)(H,17,19,20)/t11-/m1/s1.
What are the key properties of (3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide?
(3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide has a molecular weight of 313.37 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide is sourced from PubChem (CID 122432241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).