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

C27H22FN9O2 — CID 122520957

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6nccnc6c5)[nH]n4)c3C(=O)N(C)C)ccc2[nH]1
InChIInChI=1S/C27H22FN9O2/c1-14-10-16-17(33-14)6-7-21(24(16)28)39-26-23(27(38)37(2)3)25(31-13-32-26)34-22-12-19(35-36-22)15-4-5-18-20(11-15)30-9-8-29-18/h4-13,33H,1-3H3,(H2,31,32,34,35,36)
InChIKeyJENXKACPJURNOM-UHFFFAOYSA-N
MW523.53 g/mol
LogP4.98
Rot. Bonds6

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

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide (PubChem CID 122520957) has the molecular formula C27H22FN9O2 and a molecular weight of 523.53 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
PubChem CID122520957
Molecular FormulaC27H22FN9O2
Molecular Weight523.53 g/mol
Exact Mass523.19
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6nccnc6c5)[nH]n4)c3C(=O)N(C)C)ccc2[nH]1
InChIInChI=1S/C27H22FN9O2/c1-14-10-16-17(33-14)6-7-21(24(16)28)39-26-23(27(38)37(2)3)25(31-13-32-26)34-22-12-19(35-36-22)15-4-5-18-20(11-15)30-9-8-29-18/h4-13,33H,1-3H3,(H2,31,32,34,35,36)
InChIKeyJENXKACPJURNOM-UHFFFAOYSA-N
XLogP4.98
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-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-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide (CID 122520957) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide is Cc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6nccnc6c5)[nH]n4)c3C(=O)N(C)C)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is JENXKACPJURNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN9O2/c1-14-10-16-17(33-14)6-7-21(24(16)28)39-26-23(27(38)37(2)3)25(31-13-32-26)34-22-12-19(35-36-22)15-4-5-18-20(11-15)30-9-8-29-18/h4-13,33H,1-3H3,(H2,31,32,34,35,36).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 523.53 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).