6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one

C34H35N7O2 — CID 44610492

IUPAC6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCCN(CC)c1ccc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn3ccnc23)cn1
InChIInChI=1S/C34H35N7O2/c1-3-39(4-2)31-13-11-25(19-36-31)37-32-33-35-15-17-40(33)20-29(38-32)27-6-5-7-30(28(27)21-42)41-16-14-24-18-23(22-8-9-22)10-12-26(24)34(41)43/h5-7,10-13,15,17-20,22,42H,3-4,8-9,14,16,21H2,1-2H3,(H,37,38)
InChIKeyYNSWTFLLFVPVGT-UHFFFAOYSA-N
MW573.70 g/mol
LogP5.95
Rot. Bonds9

About 6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one

6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44610492) has the molecular formula C34H35N7O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44610492
Molecular FormulaC34H35N7O2
Molecular Weight573.70 g/mol
Exact Mass573.29
IUPAC Name6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCCN(CC)c1ccc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn3ccnc23)cn1
InChIInChI=1S/C34H35N7O2/c1-3-39(4-2)31-13-11-25(19-36-31)37-32-33-35-15-17-40(33)20-29(38-32)27-6-5-7-30(28(27)21-42)41-16-14-24-18-23(22-8-9-22)10-12-26(24)34(41)43/h5-7,10-13,15,17-20,22,42H,3-4,8-9,14,16,21H2,1-2H3,(H,37,38)
InChIKeyYNSWTFLLFVPVGT-UHFFFAOYSA-N
XLogP5.95
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 44610492) is 6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is CCN(CC)c1ccc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn3ccnc23)cn1.
What is the InChIKey of 6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is YNSWTFLLFVPVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O2/c1-3-39(4-2)31-13-11-25(19-36-31)37-32-33-35-15-17-40(33)20-29(38-32)27-6-5-7-30(28(27)21-42)41-16-14-24-18-23(22-8-9-22)10-12-26(24)34(41)43/h5-7,10-13,15,17-20,22,42H,3-4,8-9,14,16,21H2,1-2H3,(H,37,38).
What are the key properties of 6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 573.70 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[3-[8-[[6-(diethylamino)-3-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44610492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).