ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate

C20H19ClN6O2 — CID 163218068

IUPACethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(Nc3ccc4c(c3)c(Cl)cn4C)n2)nn1C
InChIInChI=1S/C20H19ClN6O2/c1-4-29-19(28)18-10-16(25-27(18)3)15-7-8-22-20(24-15)23-12-5-6-17-13(9-12)14(21)11-26(17)2/h5-11H,4H2,1-3H3,(H,22,23,24)
InChIKeyXJTXJMIXDPCQAT-UHFFFAOYSA-N
MW410.87 g/mol
LogP3.94
Rot. Bonds5

About ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate

ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate (PubChem CID 163218068) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
PubChem CID163218068
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Nameethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(Nc3ccc4c(c3)c(Cl)cn4C)n2)nn1C
InChIInChI=1S/C20H19ClN6O2/c1-4-29-19(28)18-10-16(25-27(18)3)15-7-8-22-20(24-15)23-12-5-6-17-13(9-12)14(21)11-26(17)2/h5-11H,4H2,1-3H3,(H,22,23,24)
InChIKeyXJTXJMIXDPCQAT-UHFFFAOYSA-N
XLogP3.94
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218066
3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide
CID 163218058
ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218244
3-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid;ethyl 3-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 157413653
1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid
CID 163218257
3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid
CID 163218205
N-[2-(diethylamino)ethyl]-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218198
N-(3,4-dichlorophenyl)-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
CID 66503169
ethyl 1-methyl-3-pyrimidin-2-ylpyrazole-5-carboxylate
CID 170337369
3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride
CID 163218276
N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218267
ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate (CID 163218068) is ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccnc(Nc3ccc4c(c3)c(Cl)cn4C)n2)nn1C.
What is the InChIKey of ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate?
The InChIKey is XJTXJMIXDPCQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-4-29-19(28)18-10-16(25-27(18)3)15-7-8-22-20(24-15)23-12-5-6-17-13(9-12)14(21)11-26(17)2/h5-11H,4H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate has a molecular weight of 410.87 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 163218068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).