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

C28H34N8O2 — CID 134440456

IUPACethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(CC)c(-c4ccc(NC)cc4)nn3CC3CC3)ncn2)c1C
InChIInChI=1S/C28H34N8O2/c1-6-22-26(20-10-12-21(29-5)13-11-20)34-35(15-19-8-9-19)27(22)32-23-14-24(31-16-30-23)36-18(4)25(17(3)33-36)28(37)38-7-2/h10-14,16,19,29H,6-9,15H2,1-5H3,(H,30,31,32)
InChIKeyJVJUUYPJIBOXJB-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.08
Rot. Bonds10

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

ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440456) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID134440456
Molecular FormulaC28H34N8O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC Nameethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(CC)c(-c4ccc(NC)cc4)nn3CC3CC3)ncn2)c1C
InChIInChI=1S/C28H34N8O2/c1-6-22-26(20-10-12-21(29-5)13-11-20)34-35(15-19-8-9-19)27(22)32-23-14-24(31-16-30-23)36-18(4)25(17(3)33-36)28(37)38-7-2/h10-14,16,19,29H,6-9,15H2,1-5H3,(H,30,31,32)
InChIKeyJVJUUYPJIBOXJB-UHFFFAOYSA-N
XLogP5.08
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440456) is ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(CC)c(-c4ccc(NC)cc4)nn3CC3CC3)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is JVJUUYPJIBOXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-6-22-26(20-10-12-21(29-5)13-11-20)34-35(15-19-8-9-19)27(22)32-23-14-24(31-16-30-23)36-18(4)25(17(3)33-36)28(37)38-7-2/h10-14,16,19,29H,6-9,15H2,1-5H3,(H,30,31,32).
What are the key properties of ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).