ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate

C27H35N7O6S — CID 90272113

IUPACethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cn2c(SC)nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c(C(N)=O)c2n1
InChIInChI=1S/C27H35N7O6S/c1-7-39-24(36)18-15-34-23(30-18)20(21(28)35)22(31-25(34)41-6)29-17-9-8-16(14-19(17)38-5)32-10-12-33(13-11-32)26(37)40-27(2,3)4/h8-9,14-15,29H,7,10-13H2,1-6H3,(H2,28,35)
InChIKeyOYXFTUHUBSFTHR-UHFFFAOYSA-N
MW585.69 g/mol
LogP3.54
Rot. Bonds8

About ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate

ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate (PubChem CID 90272113) has the molecular formula C27H35N7O6S and a molecular weight of 585.69 g/mol. Its IUPAC name is ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate
PubChem CID90272113
Molecular FormulaC27H35N7O6S
Molecular Weight585.69 g/mol
Exact Mass585.24
IUPAC Nameethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cn2c(SC)nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c(C(N)=O)c2n1
InChIInChI=1S/C27H35N7O6S/c1-7-39-24(36)18-15-34-23(30-18)20(21(28)35)22(31-25(34)41-6)29-17-9-8-16(14-19(17)38-5)32-10-12-33(13-11-32)26(37)40-27(2,3)4/h8-9,14-15,29H,7,10-13H2,1-6H3,(H2,28,35)
InChIKeyOYXFTUHUBSFTHR-UHFFFAOYSA-N
XLogP3.54
TPSA153.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate (CID 90272113) is ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate is CCOC(=O)c1cn2c(SC)nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c(C(N)=O)c2n1.
What is the InChIKey of ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate?
The InChIKey is OYXFTUHUBSFTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O6S/c1-7-39-24(36)18-15-34-23(30-18)20(21(28)35)22(31-25(34)41-6)29-17-9-8-16(14-19(17)38-5)32-10-12-33(13-11-32)26(37)40-27(2,3)4/h8-9,14-15,29H,7,10-13H2,1-6H3,(H2,28,35).
What are the key properties of ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate?
ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate has a molecular weight of 585.69 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-carbamoyl-7-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-5-methylsulfanylimidazo[1,2-c]pyrimidine-2-carboxylate is sourced from PubChem (CID 90272113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).