(2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide

C17H23N7O2 — CID 165112718

IUPAC(2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide
SMILESN#CN1CCO[C@@H](C(=O)Nc2cc(C3CCCC4NNCC43)ncn2)C1
InChIInChI=1S/C17H23N7O2/c18-9-24-4-5-26-15(8-24)17(25)22-16-6-14(19-10-20-16)11-2-1-3-13-12(11)7-21-23-13/h6,10-13,15,21,23H,1-5,7-8H2,(H,19,20,22,25)/t11?,12?,13?,15-/m1/s1
InChIKeySJXLBJIVYPNOAI-CDKPOMLUSA-N
MW357.42 g/mol
LogP-0.04
Rot. Bonds3

About (2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide

(2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide (PubChem CID 165112718) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is (2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide
PubChem CID165112718
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name(2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide
SMILESN#CN1CCO[C@@H](C(=O)Nc2cc(C3CCCC4NNCC43)ncn2)C1
InChIInChI=1S/C17H23N7O2/c18-9-24-4-5-26-15(8-24)17(25)22-16-6-14(19-10-20-16)11-2-1-3-13-12(11)7-21-23-13/h6,10-13,15,21,23H,1-5,7-8H2,(H,19,20,22,25)/t11?,12?,13?,15-/m1/s1
InChIKeySJXLBJIVYPNOAI-CDKPOMLUSA-N
XLogP-0.04
TPSA115.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide?
The IUPAC name of (2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide (CID 165112718) is (2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide.
What is the SMILES notation for (2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide?
The canonical SMILES for (2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide is N#CN1CCO[C@@H](C(=O)Nc2cc(C3CCCC4NNCC43)ncn2)C1.
What is the InChIKey of (2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide?
The InChIKey is SJXLBJIVYPNOAI-CDKPOMLUSA-N. The full InChI is InChI=1S/C17H23N7O2/c18-9-24-4-5-26-15(8-24)17(25)22-16-6-14(19-10-20-16)11-2-1-3-13-12(11)7-21-23-13/h6,10-13,15,21,23H,1-5,7-8H2,(H,19,20,22,25)/t11?,12?,13?,15-/m1/s1.
What are the key properties of (2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide?
(2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide has a molecular weight of 357.42 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)pyrimidin-4-yl]-4-cyanomorpholine-2-carboxamide is sourced from PubChem (CID 165112718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).