propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate

C25H32N6O3S — CID 89258364

IUPACpropan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(Nc2ncc(C(=O)OC(C)C)s2)cc(N2CCN(CCOCc3ccccc3)CC2)n1
InChIInChI=1S/C25H32N6O3S/c1-18(2)34-24(32)21-16-26-25(35-21)29-22-15-23(28-19(3)27-22)31-11-9-30(10-12-31)13-14-33-17-20-7-5-4-6-8-20/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,26,27,28,29)
InChIKeyJVICLHLWYHOIDV-UHFFFAOYSA-N
MW496.64 g/mol
LogP3.89
Rot. Bonds10

About propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate

propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 89258364) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID89258364
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Namepropan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(Nc2ncc(C(=O)OC(C)C)s2)cc(N2CCN(CCOCc3ccccc3)CC2)n1
InChIInChI=1S/C25H32N6O3S/c1-18(2)34-24(32)21-16-26-25(35-21)29-22-15-23(28-19(3)27-22)31-11-9-30(10-12-31)13-14-33-17-20-7-5-4-6-8-20/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,26,27,28,29)
InChIKeyJVICLHLWYHOIDV-UHFFFAOYSA-N
XLogP3.89
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89258369
ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89258500
2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate
CID 89258595
2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 160895485
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 139482965
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(methylaminomethoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 144687997
2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]acetic acid
CID 174599787
2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate
CID 144687998
2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 25118706
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 123321796
2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 89258579
2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 158140685

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate (CID 89258364) is propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate is Cc1nc(Nc2ncc(C(=O)OC(C)C)s2)cc(N2CCN(CCOCc3ccccc3)CC2)n1.
What is the InChIKey of propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is JVICLHLWYHOIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-18(2)34-24(32)21-16-26-25(35-21)29-22-15-23(28-19(3)27-22)31-11-9-30(10-12-31)13-14-33-17-20-7-5-4-6-8-20/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,26,27,28,29).
What are the key properties of propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate?
propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 496.64 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 89258364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).