ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C27H35N9O5S — CID 87936995

IUPACethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)CNC(=O)N1CCN(c2cc(N(C)Cc3cccnc3)nc(Nc3nc(C)c(C(=O)OCC)s3)n2)CC1
InChIInChI=1S/C27H35N9O5S/c1-5-40-22(37)16-29-27(39)36-12-10-35(11-13-36)21-14-20(34(4)17-19-8-7-9-28-15-19)31-25(32-21)33-26-30-18(3)23(42-26)24(38)41-6-2/h7-9,14-15H,5-6,10-13,16-17H2,1-4H3,(H,29,39)(H,30,31,32,33)
InChIKeyZTFTUJKQIPJOMD-UHFFFAOYSA-N
MW597.70 g/mol
LogP2.59
Rot. Bonds11

About ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87936995) has the molecular formula C27H35N9O5S and a molecular weight of 597.70 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID87936995
Molecular FormulaC27H35N9O5S
Molecular Weight597.70 g/mol
Exact Mass597.25
IUPAC Nameethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)CNC(=O)N1CCN(c2cc(N(C)Cc3cccnc3)nc(Nc3nc(C)c(C(=O)OCC)s3)n2)CC1
InChIInChI=1S/C27H35N9O5S/c1-5-40-22(37)16-29-27(39)36-12-10-35(11-13-36)21-14-20(34(4)17-19-8-7-9-28-15-19)31-25(32-21)33-26-30-18(3)23(42-26)24(38)41-6-2/h7-9,14-15H,5-6,10-13,16-17H2,1-4H3,(H,29,39)(H,30,31,32,33)
InChIKeyZTFTUJKQIPJOMD-UHFFFAOYSA-N
XLogP2.59
TPSA155.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87936995) is ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)CNC(=O)N1CCN(c2cc(N(C)Cc3cccnc3)nc(Nc3nc(C)c(C(=O)OCC)s3)n2)CC1.
What is the InChIKey of ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZTFTUJKQIPJOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O5S/c1-5-40-22(37)16-29-27(39)36-12-10-35(11-13-36)21-14-20(34(4)17-19-8-7-9-28-15-19)31-25(32-21)33-26-30-18(3)23(42-26)24(38)41-6-2/h7-9,14-15H,5-6,10-13,16-17H2,1-4H3,(H,29,39)(H,30,31,32,33).
What are the key properties of ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 597.70 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87936995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).