ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C27H35N7O6S — CID 91457680

IUPACethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3cc(OC)c(OC)c(OC)c3)cc(N3CCCC(C(N)=O)C3)n2)nc1C
InChIInChI=1S/C27H35N7O6S/c1-6-40-25(36)23-15(2)30-27(41-23)33-26-31-20(12-21(32-26)34-9-7-8-17(14-34)24(28)35)29-13-16-10-18(37-3)22(39-5)19(11-16)38-4/h10-12,17H,6-9,13-14H2,1-5H3,(H2,28,35)(H2,29,30,31,32,33)
InChIKeyVMPTZXGSUWLPFI-UHFFFAOYSA-N
MW585.69 g/mol
LogP3.50
Rot. Bonds12

About ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 91457680) has the molecular formula C27H35N7O6S and a molecular weight of 585.69 g/mol. Its IUPAC name is ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID91457680
Molecular FormulaC27H35N7O6S
Molecular Weight585.69 g/mol
Exact Mass585.24
IUPAC Nameethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3cc(OC)c(OC)c(OC)c3)cc(N3CCCC(C(N)=O)C3)n2)nc1C
InChIInChI=1S/C27H35N7O6S/c1-6-40-25(36)23-15(2)30-27(41-23)33-26-31-20(12-21(32-26)34-9-7-8-17(14-34)24(28)35)29-13-16-10-18(37-3)22(39-5)19(11-16)38-4/h10-12,17H,6-9,13-14H2,1-5H3,(H2,28,35)(H2,29,30,31,32,33)
InChIKeyVMPTZXGSUWLPFI-UHFFFAOYSA-N
XLogP3.50
TPSA163.05 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 91209541
ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59314617
ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088376
ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87353583
ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088375
ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87421849
ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde
CID 142196639
ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87421863
4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 59314620
ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 175354657
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088381
4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid
CID 141349257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 91457680) is ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3cc(OC)c(OC)c(OC)c3)cc(N3CCCC(C(N)=O)C3)n2)nc1C.
What is the InChIKey of ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VMPTZXGSUWLPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O6S/c1-6-40-25(36)23-15(2)30-27(41-23)33-26-31-20(12-21(32-26)34-9-7-8-17(14-34)24(28)35)29-13-16-10-18(37-3)22(39-5)19(11-16)38-4/h10-12,17H,6-9,13-14H2,1-5H3,(H2,28,35)(H2,29,30,31,32,33).
What are the key properties of ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 585.69 g/mol, XLogP of 3.50, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91457680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).