3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine

C26H26ClF2N5O2 — CID 21111076

IUPAC3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine
SMILESCC1CN(Cc2c[nH]c3ccc(-c4cnc(N)c(OCc5c(F)ccc(F)c5Cl)n4)cc23)CC(C)O1
InChIInChI=1S/C26H26ClF2N5O2/c1-14-10-34(11-15(2)36-14)12-17-8-31-22-6-3-16(7-18(17)22)23-9-32-25(30)26(33-23)35-13-19-20(28)4-5-21(29)24(19)27/h3-9,14-15,31H,10-13H2,1-2H3,(H2,30,32)
InChIKeyYBOHYXLBMVMQBE-UHFFFAOYSA-N
MW513.98 g/mol
LogP5.33
Rot. Bonds6

About 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine

3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine (PubChem CID 21111076) has the molecular formula C26H26ClF2N5O2 and a molecular weight of 513.98 g/mol. Its IUPAC name is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine
PubChem CID21111076
Molecular FormulaC26H26ClF2N5O2
Molecular Weight513.98 g/mol
Exact Mass513.17
IUPAC Name3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine
SMILESCC1CN(Cc2c[nH]c3ccc(-c4cnc(N)c(OCc5c(F)ccc(F)c5Cl)n4)cc23)CC(C)O1
InChIInChI=1S/C26H26ClF2N5O2/c1-14-10-34(11-15(2)36-14)12-17-8-31-22-6-3-16(7-18(17)22)23-9-32-25(30)26(33-23)35-13-19-20(28)4-5-21(29)24(19)27/h3-9,14-15,31H,10-13H2,1-2H3,(H2,30,32)
InChIKeyYBOHYXLBMVMQBE-UHFFFAOYSA-N
XLogP5.33
TPSA89.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.98
LogP ≤ 55.33
H-Bond Donors ≤ 52
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 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine?
The IUPAC name of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine (CID 21111076) is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine?
The canonical SMILES for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine is CC1CN(Cc2c[nH]c3ccc(-c4cnc(N)c(OCc5c(F)ccc(F)c5Cl)n4)cc23)CC(C)O1.
What is the InChIKey of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine?
The InChIKey is YBOHYXLBMVMQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N5O2/c1-14-10-34(11-15(2)36-14)12-17-8-31-22-6-3-16(7-18(17)22)23-9-32-25(30)26(33-23)35-13-19-20(28)4-5-21(29)24(19)27/h3-9,14-15,31H,10-13H2,1-2H3,(H2,30,32).
What are the key properties of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine?
3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine has a molecular weight of 513.98 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-indol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 21111076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).