4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide

C28H23F2N9O2 — CID 122521146

IUPAC4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
SMILESCCN(C)C(=O)c1c(Nc2cc(-c3ccc4nccnc4c3)[nH]n2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F
InChIInChI=1S/C28H23F2N9O2/c1-4-39(3)28(40)23-26(36-22-12-19(37-38-22)15-5-6-18-20(10-15)32-8-7-31-18)33-13-34-27(23)41-21-11-17(29)25-16(24(21)30)9-14(2)35-25/h5-13,35H,4H2,1-3H3,(H2,33,34,36,37,38)
InChIKeyJQSOPYKHFFFFMG-UHFFFAOYSA-N
MW555.55 g/mol
LogP5.51
Rot. Bonds7

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide (PubChem CID 122521146) has the molecular formula C28H23F2N9O2 and a molecular weight of 555.55 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
PubChem CID122521146
Molecular FormulaC28H23F2N9O2
Molecular Weight555.55 g/mol
Exact Mass555.19
IUPAC Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
SMILESCCN(C)C(=O)c1c(Nc2cc(-c3ccc4nccnc4c3)[nH]n2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F
InChIInChI=1S/C28H23F2N9O2/c1-4-39(3)28(40)23-26(36-22-12-19(37-38-22)15-5-6-18-20(10-15)32-8-7-31-18)33-13-34-27(23)41-21-11-17(29)25-16(24(21)30)9-14(2)35-25/h5-13,35H,4H2,1-3H3,(H2,33,34,36,37,38)
InChIKeyJQSOPYKHFFFFMG-UHFFFAOYSA-N
XLogP5.51
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide (CID 122521146) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide is CCN(C)C(=O)c1c(Nc2cc(-c3ccc4nccnc4c3)[nH]n2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F.
What is the InChIKey of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is JQSOPYKHFFFFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N9O2/c1-4-39(3)28(40)23-26(36-22-12-19(37-38-22)15-5-6-18-20(10-15)32-8-7-31-18)33-13-34-27(23)41-21-11-17(29)25-16(24(21)30)9-14(2)35-25/h5-13,35H,4H2,1-3H3,(H2,33,34,36,37,38).
What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 555.55 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122521146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).