1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea

C25H27ClF2N6O3 — CID 21111024

IUPAC1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESCC(Oc1nc(-c2ccc(NC(=O)NCCN3CCOCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C25H27ClF2N6O3/c1-15(21-18(27)6-7-19(28)22(21)26)37-24-23(29)31-14-20(33-24)16-2-4-17(5-3-16)32-25(35)30-8-9-34-10-12-36-13-11-34/h2-7,14-15H,8-13H2,1H3,(H2,29,31)(H2,30,32,35)
InChIKeyNJJJYWKCTWXFJU-UHFFFAOYSA-N
MW532.98 g/mol
LogP4.25
Rot. Bonds8

About 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea

1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 21111024) has the molecular formula C25H27ClF2N6O3 and a molecular weight of 532.98 g/mol. Its IUPAC name is 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID21111024
Molecular FormulaC25H27ClF2N6O3
Molecular Weight532.98 g/mol
Exact Mass532.18
IUPAC Name1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESCC(Oc1nc(-c2ccc(NC(=O)NCCN3CCOCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C25H27ClF2N6O3/c1-15(21-18(27)6-7-19(28)22(21)26)37-24-23(29)31-14-20(33-24)16-2-4-17(5-3-16)32-25(35)30-8-9-34-10-12-36-13-11-34/h2-7,14-15H,8-13H2,1H3,(H2,29,31)(H2,30,32,35)
InChIKeyNJJJYWKCTWXFJU-UHFFFAOYSA-N
XLogP4.25
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.98
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea (CID 21111024) is 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea is CC(Oc1nc(-c2ccc(NC(=O)NCCN3CCOCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl.
What is the InChIKey of 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is NJJJYWKCTWXFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N6O3/c1-15(21-18(27)6-7-19(28)22(21)26)37-24-23(29)31-14-20(33-24)16-2-4-17(5-3-16)32-25(35)30-8-9-34-10-12-36-13-11-34/h2-7,14-15H,8-13H2,1H3,(H2,29,31)(H2,30,32,35).
What are the key properties of 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea?
1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 532.98 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 21111024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).