N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide

C17H18N4O — CID 87988346

IUPACN-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide
SMILESC#Cc1cc2cc(C(=O)N[C@@H]3CC4CCN(C4)C3)ncn2c1
InChIInChI=1S/C17H18N4O/c1-2-12-6-15-7-16(18-11-21(15)9-12)17(22)19-14-5-13-3-4-20(8-13)10-14/h1,6-7,9,11,13-14H,3-5,8,10H2,(H,19,22)/t13?,14-/m1/s1
InChIKeySKXRHIWZNIDEGW-ARLHGKGLSA-N
MW294.36 g/mol
LogP1.14
Rot. Bonds2

About N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide

N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide (PubChem CID 87988346) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide
PubChem CID87988346
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC NameN-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide
SMILESC#Cc1cc2cc(C(=O)N[C@@H]3CC4CCN(C4)C3)ncn2c1
InChIInChI=1S/C17H18N4O/c1-2-12-6-15-7-16(18-11-21(15)9-12)17(22)19-14-5-13-3-4-20(8-13)10-14/h1,6-7,9,11,13-14H,3-5,8,10H2,(H,19,22)/t13?,14-/m1/s1
InChIKeySKXRHIWZNIDEGW-ARLHGKGLSA-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-(1-azabicyclo[3.2.1]octan-3-yl)-3-ethynylfuro[3,2-c]pyridine-6-carboxamide
CID 22389154
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 59985812
N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-bromofuro[2,3-c]pyridine-5-carboxamide
CID 66815107
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]furo[2,3-c]pyridine-5-carboxamide;hydrochloride
CID 25014728
N-(1-azabicyclo[3.2.1]octan-3-yl)-3-ethynylindolizine-6-carboxamide
CID 22565805
N-(1-azabicyclo[3.2.1]octan-3-yl)-[1,3]thiazolo[5,4-c]pyridine-6-carboxamide
CID 22591307
N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-iodofuro[2,3-c]pyridine-5-carboxamide
CID 66814653
N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-fluorofuro[2,3-c]pyridine-5-carboxamide
CID 66814299
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-3-bromofuro[2,3-c]pyridine-5-carboxamide
CID 66814602
N-(1-azabicyclo[3.2.1]octan-3-yl)-2-(pyrrolidine-1-carbonyl)furo[2,3-c]pyridine-5-carboxamide
CID 22389190
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-2-sulfanylfuro[3,2-c]pyridine-6-carboxamide
CID 66815047
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-2-methylfuro[3,2-c]pyridine-6-carboxamide
CID 66814738

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide (CID 87988346) is N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide is C#Cc1cc2cc(C(=O)N[C@@H]3CC4CCN(C4)C3)ncn2c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide?
The InChIKey is SKXRHIWZNIDEGW-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H18N4O/c1-2-12-6-15-7-16(18-11-21(15)9-12)17(22)19-14-5-13-3-4-20(8-13)10-14/h1,6-7,9,11,13-14H,3-5,8,10H2,(H,19,22)/t13?,14-/m1/s1.
What are the key properties of N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide?
N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-6-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[3.2.1]octan-3-yl]-6-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide is sourced from PubChem (CID 87988346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).