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

C25H33N7O2 — CID 11397111

IUPAC1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
SMILESCCCC(Nc1cncc(-c2ccc(NC(=O)NCCN(C)C)c(OC)c2)n1)c1cccnc1
InChIInChI=1S/C25H33N7O2/c1-5-7-20(19-8-6-11-26-15-19)29-24-17-27-16-22(30-24)18-9-10-21(23(14-18)34-4)31-25(33)28-12-13-32(2)3/h6,8-11,14-17,20H,5,7,12-13H2,1-4H3,(H,29,30)(H2,28,31,33)
InChIKeyFKGYBKHMVLWODZ-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.18
Rot. Bonds11

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

1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea (PubChem CID 11397111) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
PubChem CID11397111
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
SMILESCCCC(Nc1cncc(-c2ccc(NC(=O)NCCN(C)C)c(OC)c2)n1)c1cccnc1
InChIInChI=1S/C25H33N7O2/c1-5-7-20(19-8-6-11-26-15-19)29-24-17-27-16-22(30-24)18-9-10-21(23(14-18)34-4)31-25(33)28-12-13-32(2)3/h6,8-11,14-17,20H,5,7,12-13H2,1-4H3,(H,29,30)(H2,28,31,33)
InChIKeyFKGYBKHMVLWODZ-UHFFFAOYSA-N
XLogP4.18
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea (CID 11397111) is 1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea is CCCC(Nc1cncc(-c2ccc(NC(=O)NCCN(C)C)c(OC)c2)n1)c1cccnc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea?
The InChIKey is FKGYBKHMVLWODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-5-7-20(19-8-6-11-26-15-19)29-24-17-27-16-22(30-24)18-9-10-21(23(14-18)34-4)31-25(33)28-12-13-32(2)3/h6,8-11,14-17,20H,5,7,12-13H2,1-4H3,(H,29,30)(H2,28,31,33).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea?
1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea has a molecular weight of 463.59 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea is sourced from PubChem (CID 11397111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).