ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C27H30FN7O2 — CID 134440244

IUPACethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3nn(CC4CC4)c(-c4ccc(F)cc4)c3CC)ncn2)c1C
InChIInChI=1S/C27H30FN7O2/c1-5-21-25(19-9-11-20(28)12-10-19)34(14-18-7-8-18)33-26(21)31-22-13-23(30-15-29-22)35-17(4)24(16(3)32-35)27(36)37-6-2/h9-13,15,18H,5-8,14H2,1-4H3,(H,29,30,31,33)
InChIKeyDEULMMWJOMNBAF-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.17
Rot. Bonds9

About ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440244) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID134440244
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Nameethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3nn(CC4CC4)c(-c4ccc(F)cc4)c3CC)ncn2)c1C
InChIInChI=1S/C27H30FN7O2/c1-5-21-25(19-9-11-20(28)12-10-19)34(14-18-7-8-18)33-26(21)31-22-13-23(30-15-29-22)35-17(4)24(16(3)32-35)27(36)37-6-2/h9-13,15,18H,5-8,14H2,1-4H3,(H,29,30,31,33)
InChIKeyDEULMMWJOMNBAF-UHFFFAOYSA-N
XLogP5.17
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440244) is ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3nn(CC4CC4)c(-c4ccc(F)cc4)c3CC)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is DEULMMWJOMNBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-5-21-25(19-9-11-20(28)12-10-19)34(14-18-7-8-18)33-26(21)31-22-13-23(30-15-29-22)35-17(4)24(16(3)32-35)27(36)37-6-2/h9-13,15,18H,5-8,14H2,1-4H3,(H,29,30,31,33).
What are the key properties of ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).