2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide

C19H18N6O — CID 66876423

IUPAC2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CC3C(C2)C3Nc2nccc3ccccc23)nc1
InChIInChI=1S/C19H18N6O/c20-17(26)12-7-22-19(23-8-12)25-9-14-15(10-25)16(14)24-18-13-4-2-1-3-11(13)5-6-21-18/h1-8,14-16H,9-10H2,(H2,20,26)(H,21,24)
InChIKeyLPOWCGVHNSSJHG-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.67
Rot. Bonds4

About 2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide

2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide (PubChem CID 66876423) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
PubChem CID66876423
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CC3C(C2)C3Nc2nccc3ccccc23)nc1
InChIInChI=1S/C19H18N6O/c20-17(26)12-7-22-19(23-8-12)25-9-14-15(10-25)16(14)24-18-13-4-2-1-3-11(13)5-6-21-18/h1-8,14-16H,9-10H2,(H2,20,26)(H,21,24)
InChIKeyLPOWCGVHNSSJHG-UHFFFAOYSA-N
XLogP1.67
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide (CID 66876423) is 2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide is NC(=O)c1cnc(N2CC3C(C2)C3Nc2nccc3ccccc23)nc1.
What is the InChIKey of 2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
The InChIKey is LPOWCGVHNSSJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c20-17(26)12-7-22-19(23-8-12)25-9-14-15(10-25)16(14)24-18-13-4-2-1-3-11(13)5-6-21-18/h1-8,14-16H,9-10H2,(H2,20,26)(H,21,24).
What are the key properties of 2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(isoquinolin-1-ylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 66876423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).