4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide

C24H25N7O2S — CID 167517102

IUPAC4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCc1nnc(-c2cnc(Nc3ccc(C(=O)N(C)C)cc3)nc2N[C@H](CO)c2ccccc2)s1
InChIInChI=1S/C24H25N7O2S/c1-15-29-30-22(34-15)19-13-25-24(26-18-11-9-17(10-12-18)23(33)31(2)3)28-21(19)27-20(14-32)16-7-5-4-6-8-16/h4-13,20,32H,14H2,1-3H3,(H2,25,26,27,28)/t20-/m1/s1
InChIKeyOTGLPCPMLFXQFA-HXUWFJFHSA-N
MW475.58 g/mol
LogP3.89
Rot. Bonds8

About 4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide

4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (PubChem CID 167517102) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
PubChem CID167517102
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCc1nnc(-c2cnc(Nc3ccc(C(=O)N(C)C)cc3)nc2N[C@H](CO)c2ccccc2)s1
InChIInChI=1S/C24H25N7O2S/c1-15-29-30-22(34-15)19-13-25-24(26-18-11-9-17(10-12-18)23(33)31(2)3)28-21(19)27-20(14-32)16-7-5-4-6-8-16/h4-13,20,32H,14H2,1-3H3,(H2,25,26,27,28)/t20-/m1/s1
InChIKeyOTGLPCPMLFXQFA-HXUWFJFHSA-N
XLogP3.89
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 167517508
2-chloro-4-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 167517679
4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide
CID 167517548
2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 71240980
2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167517131
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
CID 155387182
6-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 175589770
2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167517704
ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate
CID 167517825
(2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167517261
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
CID 155387159
2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid
CID 172832888

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (CID 167517102) is 4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is Cc1nnc(-c2cnc(Nc3ccc(C(=O)N(C)C)cc3)nc2N[C@H](CO)c2ccccc2)s1.
What is the InChIKey of 4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is OTGLPCPMLFXQFA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-15-29-30-22(34-15)19-13-25-24(26-18-11-9-17(10-12-18)23(33)31(2)3)28-21(19)27-20(14-32)16-7-5-4-6-8-16/h4-13,20,32H,14H2,1-3H3,(H2,25,26,27,28)/t20-/m1/s1.
What are the key properties of 4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 475.58 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 167517102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).