1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane

C25H34N6O — CID 159365500

IUPAC1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane
SMILESC.CCCC(Nc1cncc(-c2ccc(NC(=O)NCC)c(CC)c2)n1)c1cccnc1
InChIInChI=1S/C24H30N6O.CH4/c1-4-8-20(19-9-7-12-25-14-19)28-23-16-26-15-22(29-23)18-10-11-21(17(5-2)13-18)30-24(31)27-6-3;/h7,9-16,20H,4-6,8H2,1-3H3,(H,28,29)(H2,27,30,31);1H4
InChIKeyLJBQNAAVAYTCLT-UHFFFAOYSA-N
MW434.59 g/mol
LogP5.83
Rot. Bonds9

About 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane

1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane (PubChem CID 159365500) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane.

Molecular Properties

Compound Name1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane
PubChem CID159365500
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane
SMILESC.CCCC(Nc1cncc(-c2ccc(NC(=O)NCC)c(CC)c2)n1)c1cccnc1
InChIInChI=1S/C24H30N6O.CH4/c1-4-8-20(19-9-7-12-25-14-19)28-23-16-26-15-22(29-23)18-10-11-21(17(5-2)13-18)30-24(31)27-6-3;/h7,9-16,20H,4-6,8H2,1-3H3,(H,28,29)(H2,27,30,31);1H4
InChIKeyLJBQNAAVAYTCLT-UHFFFAOYSA-N
XLogP5.83
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrazin-2-yl]phenyl]urea;methane
CID 159545880
1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
CID 11352655
1-[4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]pentan-2-one
CID 58496576
1-ethyl-3-[2-methyl-4-[6-[1-(4-methyl-3-pyridinyl)propylamino]pyrazin-2-yl]phenyl]urea
CID 70666374
1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen
CID 163291094
N-(5-aminopentyl)-2-methyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]benzamide
CID 11316795
1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
CID 122172982
1-ethyl-3-[2-methoxy-4-[6-[(4R)-4-phenylheptyl]pyrazin-2-yl]phenyl]urea
CID 143056501
N-ethyl-2-[2-methyl-4-[6-[(2R)-2-pyridin-3-ylpentyl]pyrazin-2-yl]phenyl]acetamide
CID 58496570
N-[2-(dimethylamino)ethyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide
CID 11304630
N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide
CID 11167065
6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane
CID 159299405

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane?
The IUPAC name of 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane (CID 159365500) is 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane.
What is the SMILES notation for 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane?
The canonical SMILES for 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane is C.CCCC(Nc1cncc(-c2ccc(NC(=O)NCC)c(CC)c2)n1)c1cccnc1.
What is the InChIKey of 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane?
The InChIKey is LJBQNAAVAYTCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O.CH4/c1-4-8-20(19-9-7-12-25-14-19)28-23-16-26-15-22(29-23)18-10-11-21(17(5-2)13-18)30-24(31)27-6-3;/h7,9-16,20H,4-6,8H2,1-3H3,(H,28,29)(H2,27,30,31);1H4.
What are the key properties of 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane?
1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane has a molecular weight of 434.59 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane is sourced from PubChem (CID 159365500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).