N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide

C23H26N6O2 — CID 166027578

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide
SMILESCC1(c2ccccc2)CN(c2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)ncn2)CCO1
InChIInChI=1S/C23H26N6O2/c1-23(16-5-3-2-4-6-16)13-28(9-10-31-23)21-12-19(25-15-26-21)22(30)27-18-11-17-7-8-20(18)29(17)14-24/h2-6,12,15,17-18,20H,7-11,13H2,1H3,(H,27,30)/t17-,18+,20+,23?/m0/s1
InChIKeyQXHAOPHITPQGDT-VCUVOWSBSA-N
MW418.50 g/mol
LogP2.04
Rot. Bonds4

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide (PubChem CID 166027578) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide
PubChem CID166027578
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide
SMILESCC1(c2ccccc2)CN(c2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)ncn2)CCO1
InChIInChI=1S/C23H26N6O2/c1-23(16-5-3-2-4-6-16)13-28(9-10-31-23)21-12-19(25-15-26-21)22(30)27-18-11-17-7-8-20(18)29(17)14-24/h2-6,12,15,17-18,20H,7-11,13H2,1H3,(H,27,30)/t17-,18+,20+,23?/m0/s1
InChIKeyQXHAOPHITPQGDT-VCUVOWSBSA-N
XLogP2.04
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
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 N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide (CID 166027578) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide is CC1(c2ccccc2)CN(c2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)ncn2)CCO1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide?
The InChIKey is QXHAOPHITPQGDT-VCUVOWSBSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-23(16-5-3-2-4-6-16)13-28(9-10-31-23)21-12-19(25-15-26-21)22(30)27-18-11-17-7-8-20(18)29(17)14-24/h2-6,12,15,17-18,20H,7-11,13H2,1H3,(H,27,30)/t17-,18+,20+,23?/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-(2-methyl-2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 166027578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).