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

C25H27ClF2N6O2 — CID 21111025

IUPAC1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCC(Oc1nc(-c2ccc(NC(=O)NCCN3CCCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C25H27ClF2N6O2/c1-15(21-18(27)8-9-19(28)22(21)26)36-24-23(29)31-14-20(33-24)16-4-6-17(7-5-16)32-25(35)30-10-13-34-11-2-3-12-34/h4-9,14-15H,2-3,10-13H2,1H3,(H2,29,31)(H2,30,32,35)
InChIKeyVNGITLRWQBRDEX-UHFFFAOYSA-N
MW516.98 g/mol
LogP5.01
Rot. Bonds8

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

1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 21111025) has the molecular formula C25H27ClF2N6O2 and a molecular weight of 516.98 g/mol. Its IUPAC name is 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
PubChem CID21111025
Molecular FormulaC25H27ClF2N6O2
Molecular Weight516.98 g/mol
Exact Mass516.19
IUPAC Name1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCC(Oc1nc(-c2ccc(NC(=O)NCCN3CCCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C25H27ClF2N6O2/c1-15(21-18(27)8-9-19(28)22(21)26)36-24-23(29)31-14-20(33-24)16-4-6-17(7-5-16)32-25(35)30-10-13-34-11-2-3-12-34/h4-9,14-15H,2-3,10-13H2,1H3,(H2,29,31)(H2,30,32,35)
InChIKeyVNGITLRWQBRDEX-UHFFFAOYSA-N
XLogP5.01
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.98
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 21111025) is 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-pyrrolidin-1-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-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea is CC(Oc1nc(-c2ccc(NC(=O)NCCN3CCCC3)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-pyrrolidin-1-ylethyl)urea?
The InChIKey is VNGITLRWQBRDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N6O2/c1-15(21-18(27)8-9-19(28)22(21)26)36-24-23(29)31-14-20(33-24)16-4-6-17(7-5-16)32-25(35)30-10-13-34-11-2-3-12-34/h4-9,14-15H,2-3,10-13H2,1H3,(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-pyrrolidin-1-ylethyl)urea?
1-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 516.98 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 21111025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).