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

C21H24N6O — CID 138606043

IUPAC1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
SMILESCN1CCC(N(C)C(=O)Nc2cc3cc(-c4cnccn4)ccc3cn2)CC1
InChIInChI=1S/C21H24N6O/c1-26-9-5-18(6-10-26)27(2)21(28)25-20-12-17-11-15(3-4-16(17)13-24-20)19-14-22-7-8-23-19/h3-4,7-8,11-14,18H,5-6,9-10H2,1-2H3,(H,24,25,28)
InChIKeyKZXWHAOCEKTWCV-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.25
Rot. Bonds3

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

1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea (PubChem CID 138606043) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
PubChem CID138606043
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
SMILESCN1CCC(N(C)C(=O)Nc2cc3cc(-c4cnccn4)ccc3cn2)CC1
InChIInChI=1S/C21H24N6O/c1-26-9-5-18(6-10-26)27(2)21(28)25-20-12-17-11-15(3-4-16(17)13-24-20)19-14-22-7-8-23-19/h3-4,7-8,11-14,18H,5-6,9-10H2,1-2H3,(H,24,25,28)
InChIKeyKZXWHAOCEKTWCV-UHFFFAOYSA-N
XLogP3.25
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606157
1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea
CID 138579897
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
(3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide
CID 138606067
1-methyl-1-(1-methylpiperidin-4-yl)-3-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,7-naphthyridin-6-yl]urea
CID 138589554
N-methyl-5-[3-[(1-methylpiperidine-4-carbonyl)amino]isoquinolin-6-yl]pyridine-3-carboxamide
CID 138586300
4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 138586265
N-[6-(5-formyl-3-pyridinyl)isoquinolin-3-yl]-1-methylpiperidine-4-carboxamide
CID 138586260
N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine
CID 142575437
4-(4-methylpiperazin-1-yl)-N-(6-pyridazin-3-ylisoquinolin-3-yl)piperidine-1-carboxamide
CID 138606080
N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166702482

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea?
The IUPAC name of 1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea (CID 138606043) is 1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea?
The canonical SMILES for 1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea is CN1CCC(N(C)C(=O)Nc2cc3cc(-c4cnccn4)ccc3cn2)CC1.
What is the InChIKey of 1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea?
The InChIKey is KZXWHAOCEKTWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-26-9-5-18(6-10-26)27(2)21(28)25-20-12-17-11-15(3-4-16(17)13-24-20)19-14-22-7-8-23-19/h3-4,7-8,11-14,18H,5-6,9-10H2,1-2H3,(H,24,25,28).
What are the key properties of 1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea?
1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea has a molecular weight of 376.46 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea is sourced from PubChem (CID 138606043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).