2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate

C29H37ClN8O4S — CID 118602729

IUPAC2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)CCC(=O)NC(C)C)CC2)n1
InChIInChI=1S/C29H37ClN8O4S/c1-18(2)32-25(39)8-9-26(40)42-15-14-37-10-12-38(13-11-37)24-16-23(33-20(4)34-24)35-29-31-17-22(43-29)28(41)36-27-19(3)6-5-7-21(27)30/h5-7,16-18H,8-15H2,1-4H3,(H,32,39)(H,36,41)(H,31,33,34,35)
InChIKeyYCJCWZUMPYWUPI-UHFFFAOYSA-N
MW629.19 g/mol
LogP4.17
Rot. Bonds12

About 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate

2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate (PubChem CID 118602729) has the molecular formula C29H37ClN8O4S and a molecular weight of 629.19 g/mol. Its IUPAC name is 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Name2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate
PubChem CID118602729
Molecular FormulaC29H37ClN8O4S
Molecular Weight629.19 g/mol
Exact Mass628.23
IUPAC Name2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)CCC(=O)NC(C)C)CC2)n1
InChIInChI=1S/C29H37ClN8O4S/c1-18(2)32-25(39)8-9-26(40)42-15-14-37-10-12-38(13-11-37)24-16-23(33-20(4)34-24)35-29-31-17-22(43-29)28(41)36-27-19(3)6-5-7-21(27)30/h5-7,16-18H,8-15H2,1-4H3,(H,32,39)(H,36,41)(H,31,33,34,35)
InChIKeyYCJCWZUMPYWUPI-UHFFFAOYSA-N
XLogP4.17
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.19
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate with MolForge

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Related Compounds

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
ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate
CID 87205523
ethyl 6-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate
CID 87205495
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-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 90367547
2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate
CID 25173842
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane
CID 144752979
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
disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate
CID 76839654
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methane
CID 24795068
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane
CID 144702960
2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-(2-methoxyethyl)carbamate;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 161360229

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate?
The IUPAC name of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate (CID 118602729) is 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate.
What is the SMILES notation for 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate?
The canonical SMILES for 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)CCC(=O)NC(C)C)CC2)n1.
What is the InChIKey of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate?
The InChIKey is YCJCWZUMPYWUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN8O4S/c1-18(2)32-25(39)8-9-26(40)42-15-14-37-10-12-38(13-11-37)24-16-23(33-20(4)34-24)35-29-31-17-22(43-29)28(41)36-27-19(3)6-5-7-21(27)30/h5-7,16-18H,8-15H2,1-4H3,(H,32,39)(H,36,41)(H,31,33,34,35).
What are the key properties of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate?
2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate has a molecular weight of 629.19 g/mol, XLogP of 4.17, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate is sourced from PubChem (CID 118602729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).