ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate

C26H26ClN7O4 — CID 25264683

IUPACethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1Nc1nc(Nc2cc(C)c(-c3ccc(C(=O)NC)cc3)cc2OC)ncc1Cl
InChIInChI=1S/C26H26ClN7O4/c1-5-38-25(36)18-12-30-34-22(18)32-23-19(27)13-29-26(33-23)31-20-10-14(2)17(11-21(20)37-4)15-6-8-16(9-7-15)24(35)28-3/h6-13H,5H2,1-4H3,(H,28,35)(H3,29,30,31,32,33,34)
InChIKeyRFTCRHBQDBJQQG-UHFFFAOYSA-N
MW535.99 g/mol
LogP4.86
Rot. Bonds9

About ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate

ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate (PubChem CID 25264683) has the molecular formula C26H26ClN7O4 and a molecular weight of 535.99 g/mol. Its IUPAC name is ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate
PubChem CID25264683
Molecular FormulaC26H26ClN7O4
Molecular Weight535.99 g/mol
Exact Mass535.17
IUPAC Nameethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1Nc1nc(Nc2cc(C)c(-c3ccc(C(=O)NC)cc3)cc2OC)ncc1Cl
InChIInChI=1S/C26H26ClN7O4/c1-5-38-25(36)18-12-30-34-22(18)32-23-19(27)13-29-26(33-23)31-20-10-14(2)17(11-21(20)37-4)15-6-8-16(9-7-15)24(35)28-3/h6-13H,5H2,1-4H3,(H,28,35)(H3,29,30,31,32,33,34)
InChIKeyRFTCRHBQDBJQQG-UHFFFAOYSA-N
XLogP4.86
TPSA143.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.99
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate (CID 25264683) is ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1Nc1nc(Nc2cc(C)c(-c3ccc(C(=O)NC)cc3)cc2OC)ncc1Cl.
What is the InChIKey of ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate?
The InChIKey is RFTCRHBQDBJQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O4/c1-5-38-25(36)18-12-30-34-22(18)32-23-19(27)13-29-26(33-23)31-20-10-14(2)17(11-21(20)37-4)15-6-8-16(9-7-15)24(35)28-3/h6-13H,5H2,1-4H3,(H,28,35)(H3,29,30,31,32,33,34).
What are the key properties of ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate?
ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate has a molecular weight of 535.99 g/mol, XLogP of 4.86, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 25264683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).