methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate

C28H29N5O3S — CID 171351979

IUPACmethyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3cc(-c4cnn(CCN(C)C)c4)ccn23)cc1OC(C)c1ccccc1
InChIInChI=1S/C28H29N5O3S/c1-19(20-8-6-5-7-9-20)36-24-15-25(37-27(24)28(34)35-4)23-17-29-26-14-21(10-11-33(23)26)22-16-30-32(18-22)13-12-31(2)3/h5-11,14-19H,12-13H2,1-4H3
InChIKeyJBZKBONINJZYMP-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.41
Rot. Bonds9

About methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate

methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate (PubChem CID 171351979) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate
PubChem CID171351979
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC Namemethyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3cc(-c4cnn(CCN(C)C)c4)ccn23)cc1OC(C)c1ccccc1
InChIInChI=1S/C28H29N5O3S/c1-19(20-8-6-5-7-9-20)36-24-15-25(37-27(24)28(34)35-4)23-17-29-26-14-21(10-11-33(23)26)22-16-30-32(18-22)13-12-31(2)3/h5-11,14-19H,12-13H2,1-4H3
InChIKeyJBZKBONINJZYMP-UHFFFAOYSA-N
XLogP5.41
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate?
The IUPAC name of methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate (CID 171351979) is methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate is COC(=O)c1sc(-c2cnc3cc(-c4cnn(CCN(C)C)c4)ccn23)cc1OC(C)c1ccccc1.
What is the InChIKey of methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate?
The InChIKey is JBZKBONINJZYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-19(20-8-6-5-7-9-20)36-24-15-25(37-27(24)28(34)35-4)23-17-29-26-14-21(10-11-33(23)26)22-16-30-32(18-22)13-12-31(2)3/h5-11,14-19H,12-13H2,1-4H3.
What are the key properties of methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate?
methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate has a molecular weight of 515.64 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 171351979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).