ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C25H27FN8O2 — CID 142754050

IUPACethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cn4)nn3CC3CC3)ncn2)c1C
InChIInChI=1S/C25H27FN8O2/c1-5-36-25(35)22-15(3)31-34(16(22)4)21-10-20(28-13-29-21)30-24-14(2)23(19-9-8-18(26)11-27-19)32-33(24)12-17-6-7-17/h8-11,13,17H,5-7,12H2,1-4H3,(H,28,29,30)
InChIKeyVQSCHECULONYPD-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.32
Rot. Bonds8

About ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 142754050) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID142754050
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Nameethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cn4)nn3CC3CC3)ncn2)c1C
InChIInChI=1S/C25H27FN8O2/c1-5-36-25(35)22-15(3)31-34(16(22)4)21-10-20(28-13-29-21)30-24-14(2)23(19-9-8-18(26)11-27-19)32-33(24)12-17-6-7-17/h8-11,13,17H,5-7,12H2,1-4H3,(H,28,29,30)
InChIKeyVQSCHECULONYPD-UHFFFAOYSA-N
XLogP4.32
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 142754050) is ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cn4)nn3CC3CC3)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is VQSCHECULONYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-5-36-25(35)22-15(3)31-34(16(22)4)21-10-20(28-13-29-21)30-24-14(2)23(19-9-8-18(26)11-27-19)32-33(24)12-17-6-7-17/h8-11,13,17H,5-7,12H2,1-4H3,(H,28,29,30).
What are the key properties of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 142754050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).