N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide

C17H18N4O — CID 10236439

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide
SMILESC#Cc1ccc2cc(C(=O)N[C@H]3CN4CCC3CC4)ncn12
InChIInChI=1S/C17H18N4O/c1-2-13-3-4-14-9-15(18-11-21(13)14)17(22)19-16-10-20-7-5-12(16)6-8-20/h1,3-4,9,11-12,16H,5-8,10H2,(H,19,22)/t16-/m0/s1
InChIKeyDWEKIQVVCPZJHM-INIZCTEOSA-N
MW294.36 g/mol
LogP1.14
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide (PubChem CID 10236439) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide
PubChem CID10236439
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide
SMILESC#Cc1ccc2cc(C(=O)N[C@H]3CN4CCC3CC4)ncn12
InChIInChI=1S/C17H18N4O/c1-2-13-3-4-14-9-15(18-11-21(13)14)17(22)19-16-10-20-7-5-12(16)6-8-20/h1,3-4,9,11-12,16H,5-8,10H2,(H,19,22)/t16-/m0/s1
InChIKeyDWEKIQVVCPZJHM-INIZCTEOSA-N
XLogP1.14
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylpyrrolo[1,2-c]pyrimidine-3-carboxamide
CID 10286182
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide
CID 22243597
N-(1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-c]pyridine-5-carboxamide
CID 22047030
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(ethylamino)pyridine-2-carboxamide
CID 62167266
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide
CID 22243256
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-(11C)carboxamide
CID 10084487
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloropyridazine-3-carboxamide
CID 60858694
6-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)pyridazine-3-carboxamide
CID 62154374
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyclopropyl-1-methylpyrazole-3-carboxamide
CID 91948639
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-ethynylindolizine-7-carboxamide
CID 22565579
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(propylamino)pyridazine-3-carboxamide
CID 62165513
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3-dihydrofuro[2,3-c]pyridine-5-carboxamide
CID 22047049

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide (CID 10236439) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide is C#Cc1ccc2cc(C(=O)N[C@H]3CN4CCC3CC4)ncn12.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide?
The InChIKey is DWEKIQVVCPZJHM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N4O/c1-2-13-3-4-14-9-15(18-11-21(13)14)17(22)19-16-10-20-7-5-12(16)6-8-20/h1,3-4,9,11-12,16H,5-8,10H2,(H,19,22)/t16-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide is sourced from PubChem (CID 10236439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).