ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate

C30H30N6O3 — CID 140809546

IUPACethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc32)c1
InChIInChI=1S/C30H30N6O3/c1-4-39-30(37)20(2)16-21-8-7-9-22(17-21)19-36-25-11-6-5-10-24(25)27(35-36)29-32-18-26(38-3)28(34-29)33-23-12-14-31-15-13-23/h5-15,17-18,20H,4,16,19H2,1-3H3,(H,31,32,33,34)
InChIKeyZXKYCLFURVRZMI-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.43
Rot. Bonds10

About ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate

ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate (PubChem CID 140809546) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate
PubChem CID140809546
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Nameethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc32)c1
InChIInChI=1S/C30H30N6O3/c1-4-39-30(37)20(2)16-21-8-7-9-22(17-21)19-36-25-11-6-5-10-24(25)27(35-36)29-32-18-26(38-3)28(34-29)33-23-12-14-31-15-13-23/h5-15,17-18,20H,4,16,19H2,1-3H3,(H,31,32,33,34)
InChIKeyZXKYCLFURVRZMI-UHFFFAOYSA-N
XLogP5.43
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate (CID 140809546) is ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc32)c1.
What is the InChIKey of ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate?
The InChIKey is ZXKYCLFURVRZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-4-39-30(37)20(2)16-21-8-7-9-22(17-21)19-36-25-11-6-5-10-24(25)27(35-36)29-32-18-26(38-3)28(34-29)33-23-12-14-31-15-13-23/h5-15,17-18,20H,4,16,19H2,1-3H3,(H,31,32,33,34).
What are the key properties of ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate?
ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate has a molecular weight of 522.61 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 140809546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).