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

C28H24FN9O2 — CID 122520672

IUPACN-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
SMILESCCN(C)C(=O)c1c(Nc2cc(-c3ccc4nccnc4c3)[nH]n2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C28H24FN9O2/c1-4-38(3)28(39)24-26(32-14-33-27(24)40-22-8-7-18-17(25(22)29)11-15(2)34-18)35-23-13-20(36-37-23)16-5-6-19-21(12-16)31-10-9-30-19/h5-14,34H,4H2,1-3H3,(H2,32,33,35,36,37)
InChIKeyFVZKQFXOQZUXSN-UHFFFAOYSA-N
MW537.56 g/mol
LogP5.37
Rot. Bonds7

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

N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide (PubChem CID 122520672) has the molecular formula C28H24FN9O2 and a molecular weight of 537.56 g/mol. Its IUPAC name is N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
PubChem CID122520672
Molecular FormulaC28H24FN9O2
Molecular Weight537.56 g/mol
Exact Mass537.20
IUPAC NameN-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
SMILESCCN(C)C(=O)c1c(Nc2cc(-c3ccc4nccnc4c3)[nH]n2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C28H24FN9O2/c1-4-38(3)28(39)24-26(32-14-33-27(24)40-22-8-7-18-17(25(22)29)11-15(2)34-18)35-23-13-20(36-37-23)16-5-6-19-21(12-16)31-10-9-30-19/h5-14,34H,4H2,1-3H3,(H2,32,33,35,36,37)
InChIKeyFVZKQFXOQZUXSN-UHFFFAOYSA-N
XLogP5.37
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide (CID 122520672) is N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-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)ncnc1Oc1ccc2[nH]c(C)cc2c1F.
What is the InChIKey of N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is FVZKQFXOQZUXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN9O2/c1-4-38(3)28(39)24-26(32-14-33-27(24)40-22-8-7-18-17(25(22)29)11-15(2)34-18)35-23-13-20(36-37-23)16-5-6-19-21(12-16)31-10-9-30-19/h5-14,34H,4H2,1-3H3,(H2,32,33,35,36,37).
What are the key properties of N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 537.56 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).