ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C28H37N7O5S — CID 6918828

IUPACethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CCC3)nc1C
InChIInChI=1S/C28H37N7O5S/c1-6-40-26(36)23-17(2)30-28(41-23)33-27-31-24(34-12-9-29-10-13-34)19-8-7-11-35(25(19)32-27)16-18-14-20(37-3)22(39-5)21(15-18)38-4/h14-15,29H,6-13,16H2,1-5H3,(H,30,31,32,33)
InChIKeyMVIWXRZOQSTYBS-UHFFFAOYSA-N
MW583.72 g/mol
LogP3.55
Rot. Bonds10

About ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 6918828) has the molecular formula C28H37N7O5S and a molecular weight of 583.72 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID6918828
Molecular FormulaC28H37N7O5S
Molecular Weight583.72 g/mol
Exact Mass583.26
IUPAC Nameethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CCC3)nc1C
InChIInChI=1S/C28H37N7O5S/c1-6-40-26(36)23-17(2)30-28(41-23)33-27-31-24(34-12-9-29-10-13-34)19-8-7-11-35(25(19)32-27)16-18-14-20(37-3)22(39-5)21(15-18)38-4/h14-15,29H,6-13,16H2,1-5H3,(H,30,31,32,33)
InChIKeyMVIWXRZOQSTYBS-UHFFFAOYSA-N
XLogP3.55
TPSA123.20 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.72
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6918673
Ethyl 4-methyl-2-[[4-(piperazin-1-yl)-7-(3,4,5-trimethoxybenzyl)-6,7-dihydro-5h-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 6918838
Ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10208557
Ethyl 2-(4-(3,4-dimethoxybenzylamino)-6-(piperazin-1-yl)pyrimidin-2-ylamino)-4-methylthiazole-5-carboxylate
CID 11375723
Ethyl 4-methyl-2-(4-(methyl(3,4,5-trimethoxybenzyl)amino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-ylamino)thiazole-5-carboxylate
CID 44572789
Ethyl 4-methyl-2-(4-(methyl(3,4,5-trimethoxybenzyl)amino)-6-(piperazin-1-yl)pyrimidin-2-ylamino)thiazole-5-carboxylate
CID 11318932
Ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 6918829
Ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 44391335
ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 44391385
Ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 44391401
2-[[4-(4-Methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 21992133
Ethyl 2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 23545946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 6918828) is ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CCC3)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is MVIWXRZOQSTYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O5S/c1-6-40-26(36)23-17(2)30-28(41-23)33-27-31-24(34-12-9-29-10-13-34)19-8-7-11-35(25(19)32-27)16-18-14-20(37-3)22(39-5)21(15-18)38-4/h14-15,29H,6-13,16H2,1-5H3,(H,30,31,32,33).
What are the key properties of ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 583.72 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6918828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).