1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

C19H23N7O2 — CID 23646827

IUPAC1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCOc1cc(CN2CCN(C)CC2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C19H23N7O2/c1-25-5-7-26(8-6-25)13-14-3-4-16(17(9-14)28-2)23-19(27)24-18-12-21-15(10-20)11-22-18/h3-4,9,11-12H,5-8,13H2,1-2H3,(H2,22,23,24,27)
InChIKeyKBLTUUQFEPZDSC-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.75
Rot. Bonds5

About 1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 23646827) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
PubChem CID23646827
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCOc1cc(CN2CCN(C)CC2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C19H23N7O2/c1-25-5-7-26(8-6-25)13-14-3-4-16(17(9-14)28-2)23-19(27)24-18-12-21-15(10-20)11-22-18/h3-4,9,11-12H,5-8,13H2,1-2H3,(H2,22,23,24,27)
InChIKeyKBLTUUQFEPZDSC-UHFFFAOYSA-N
XLogP1.75
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 23646827) is 1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is COc1cc(CN2CCN(C)CC2)ccc1NC(=O)Nc1cnc(C#N)cn1.
What is the InChIKey of 1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The InChIKey is KBLTUUQFEPZDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-25-5-7-26(8-6-25)13-14-3-4-16(17(9-14)28-2)23-19(27)24-18-12-21-15(10-20)11-22-18/h3-4,9,11-12H,5-8,13H2,1-2H3,(H2,22,23,24,27).
What are the key properties of 1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 381.44 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 23646827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).