(2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide

C19H17N7O2 — CID 134418911

IUPAC(2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide
SMILESN#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(-c4cn[nH]c4)c3)ncn2)C1
InChIInChI=1S/C19H17N7O2/c20-11-26-4-5-28-17(10-26)19(27)25-18-7-16(21-12-22-18)14-3-1-2-13(6-14)15-8-23-24-9-15/h1-3,6-9,12,17H,4-5,10H2,(H,23,24)(H,21,22,25,27)/t17-/m1/s1
InChIKeyJEXORXLEQCUQPN-QGZVFWFLSA-N
MW375.39 g/mol
LogP1.65
Rot. Bonds4

About (2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide

(2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide (PubChem CID 134418911) has the molecular formula C19H17N7O2 and a molecular weight of 375.39 g/mol. Its IUPAC name is (2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide
PubChem CID134418911
Molecular FormulaC19H17N7O2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name(2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide
SMILESN#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(-c4cn[nH]c4)c3)ncn2)C1
InChIInChI=1S/C19H17N7O2/c20-11-26-4-5-28-17(10-26)19(27)25-18-7-16(21-12-22-18)14-3-1-2-13(6-14)15-8-23-24-9-15/h1-3,6-9,12,17H,4-5,10H2,(H,23,24)(H,21,22,25,27)/t17-/m1/s1
InChIKeyJEXORXLEQCUQPN-QGZVFWFLSA-N
XLogP1.65
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide?
The IUPAC name of (2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide (CID 134418911) is (2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide.
What is the SMILES notation for (2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide?
The canonical SMILES for (2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide is N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(-c4cn[nH]c4)c3)ncn2)C1.
What is the InChIKey of (2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide?
The InChIKey is JEXORXLEQCUQPN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17N7O2/c20-11-26-4-5-28-17(10-26)19(27)25-18-7-16(21-12-22-18)14-3-1-2-13(6-14)15-8-23-24-9-15/h1-3,6-9,12,17H,4-5,10H2,(H,23,24)(H,21,22,25,27)/t17-/m1/s1.
What are the key properties of (2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide?
(2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-cyano-N-[6-[3-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-yl]morpholine-2-carboxamide is sourced from PubChem (CID 134418911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).