(E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide

C21H21N7O2 — CID 71043024

IUPAC(E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide
SMILESN#CCC(=O)N1CCC[C@@H](N(C(=O)/C(C#N)=C/C2CC2)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H21N7O2/c22-7-5-18(29)27-9-1-2-16(12-27)28(21(30)15(11-23)10-14-3-4-14)20-17-6-8-24-19(17)25-13-26-20/h6,8,10,13-14,16H,1-5,9,12H2,(H,24,25,26)/b15-10+/t16-/m1/s1
InChIKeyHQQVVUGXHDHKCG-AAGJOFLKSA-N
MW403.45 g/mol
LogP2.06
Rot. Bonds5

About (E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide

(E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide (PubChem CID 71043024) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is (E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide
PubChem CID71043024
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name(E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide
SMILESN#CCC(=O)N1CCC[C@@H](N(C(=O)/C(C#N)=C/C2CC2)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H21N7O2/c22-7-5-18(29)27-9-1-2-16(12-27)28(21(30)15(11-23)10-14-3-4-14)20-17-6-8-24-19(17)25-13-26-20/h6,8,10,13-14,16H,1-5,9,12H2,(H,24,25,26)/b15-10+/t16-/m1/s1
InChIKeyHQQVVUGXHDHKCG-AAGJOFLKSA-N
XLogP2.06
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide (CID 71043024) is (E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide is N#CCC(=O)N1CCC[C@@H](N(C(=O)/C(C#N)=C/C2CC2)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of (E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide?
The InChIKey is HQQVVUGXHDHKCG-AAGJOFLKSA-N. The full InChI is InChI=1S/C21H21N7O2/c22-7-5-18(29)27-9-1-2-16(12-27)28(21(30)15(11-23)10-14-3-4-14)20-17-6-8-24-19(17)25-13-26-20/h6,8,10,13-14,16H,1-5,9,12H2,(H,24,25,26)/b15-10+/t16-/m1/s1.
What are the key properties of (E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide?
(E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide has a molecular weight of 403.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide is sourced from PubChem (CID 71043024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).