1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea

C22H29ClN6O2 — CID 146346930

IUPAC1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea
SMILESCN1CCCC(NC(=O)Nc2cncc(-c3ccc(N4CCOCC4)c(Cl)c3)n2)CC1
InChIInChI=1S/C22H29ClN6O2/c1-28-7-2-3-17(6-8-28)25-22(30)27-21-15-24-14-19(26-21)16-4-5-20(18(23)13-16)29-9-11-31-12-10-29/h4-5,13-15,17H,2-3,6-12H2,1H3,(H2,25,26,27,30)
InChIKeyAFPPVWUFGMTNCK-UHFFFAOYSA-N
MW444.97 g/mol
LogP3.24
Rot. Bonds4

About 1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea

1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea (PubChem CID 146346930) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea.

Molecular Properties

Compound Name1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea
PubChem CID146346930
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Name1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea
SMILESCN1CCCC(NC(=O)Nc2cncc(-c3ccc(N4CCOCC4)c(Cl)c3)n2)CC1
InChIInChI=1S/C22H29ClN6O2/c1-28-7-2-3-17(6-8-28)25-22(30)27-21-15-24-14-19(26-21)16-4-5-20(18(23)13-16)29-9-11-31-12-10-29/h4-5,13-15,17H,2-3,6-12H2,1H3,(H2,25,26,27,30)
InChIKeyAFPPVWUFGMTNCK-UHFFFAOYSA-N
XLogP3.24
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-piperidin-3-ylurea
CID 146346912
1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606157
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 143633351
3-(3-chloro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117493548
3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide
CID 136653622
1-(5-chloro-2-morpholin-4-ylphenyl)-3-[(3S)-oxan-3-yl]urea
CID 95291147
1-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 10172866
1-(1-methylpiperidin-4-yl)-3-[7-(1H-pyrazol-4-yl)-1,5-naphthyridin-2-yl]urea
CID 90164275
1-(1-methylpiperidin-4-yl)-3-(6-phenylpyridazin-3-yl)urea
CID 122143487
3-(3-chloro-4-morpholin-4-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117492632
1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea
CID 171547125
4-[(5-chloro-2-morpholin-4-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122074142

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea?
The IUPAC name of 1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea (CID 146346930) is 1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea.
What is the SMILES notation for 1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea?
The canonical SMILES for 1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea is CN1CCCC(NC(=O)Nc2cncc(-c3ccc(N4CCOCC4)c(Cl)c3)n2)CC1.
What is the InChIKey of 1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea?
The InChIKey is AFPPVWUFGMTNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-28-7-2-3-17(6-8-28)25-22(30)27-21-15-24-14-19(26-21)16-4-5-20(18(23)13-16)29-9-11-31-12-10-29/h4-5,13-15,17H,2-3,6-12H2,1H3,(H2,25,26,27,30).
What are the key properties of 1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea?
1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea has a molecular weight of 444.97 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-4-morpholin-4-ylphenyl)pyrazin-2-yl]-3-(1-methylazepan-4-yl)urea is sourced from PubChem (CID 146346930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).