1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea

C20H22N6O — CID 138606157

IUPAC1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
SMILESCN1CCC(NC(=O)Nc2cc3cc(-c4cnccn4)ccc3cn2)CC1
InChIInChI=1S/C20H22N6O/c1-26-8-4-17(5-9-26)24-20(27)25-19-11-16-10-14(2-3-15(16)12-23-19)18-13-21-6-7-22-18/h2-3,6-7,10-13,17H,4-5,8-9H2,1H3,(H2,23,24,25,27)
InChIKeyVKWIJWLWYYALGL-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.91
Rot. Bonds3

About 1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea

1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea (PubChem CID 138606157) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
PubChem CID138606157
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
SMILESCN1CCC(NC(=O)Nc2cc3cc(-c4cnccn4)ccc3cn2)CC1
InChIInChI=1S/C20H22N6O/c1-26-8-4-17(5-9-26)24-20(27)25-19-11-16-10-14(2-3-15(16)12-23-19)18-13-21-6-7-22-18/h2-3,6-7,10-13,17H,4-5,8-9H2,1H3,(H2,23,24,25,27)
InChIKeyVKWIJWLWYYALGL-UHFFFAOYSA-N
XLogP2.91
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606043
1-(2-fluoroethyl)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-4-carboxamide
CID 138586292
(1R,4R)-5-methyl-N-(6-pyrazin-2-ylisoquinolin-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 138606111
4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 138586265
(3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide
CID 138606067
N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine
CID 142575437
N-methyl-5-[3-[(1-methylpiperidine-4-carbonyl)amino]isoquinolin-6-yl]pyridine-3-carboxamide
CID 138586300
1-(1-methylpiperidin-4-yl)-3-[7-(1H-pyrazol-4-yl)-1,5-naphthyridin-2-yl]urea
CID 90164275
N-[6-(5-formyl-3-pyridinyl)isoquinolin-3-yl]-1-methylpiperidine-4-carboxamide
CID 138586260
1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea
CID 146346930
1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea
CID 138579897
4-(4-methylpiperazin-1-yl)-N-(6-pyridazin-3-ylisoquinolin-3-yl)piperidine-1-carboxamide
CID 138606080

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea (CID 138606157) is 1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea is CN1CCC(NC(=O)Nc2cc3cc(-c4cnccn4)ccc3cn2)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea?
The InChIKey is VKWIJWLWYYALGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-26-8-4-17(5-9-26)24-20(27)25-19-11-16-10-14(2-3-15(16)12-23-19)18-13-21-6-7-22-18/h2-3,6-7,10-13,17H,4-5,8-9H2,1H3,(H2,23,24,25,27).
What are the key properties of 1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea?
1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea has a molecular weight of 362.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea is sourced from PubChem (CID 138606157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).