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

C25H26ClN7O3 — CID 167517679

IUPAC2-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
SMILESCCc1noc(-c2cnc(Nc3ccc(C(=O)N(C)C)c(Cl)c3)nc2N[C@H](CO)c2ccccc2)n1
InChIInChI=1S/C25H26ClN7O3/c1-4-21-30-23(36-32-21)18-13-27-25(28-16-10-11-17(19(26)12-16)24(35)33(2)3)31-22(18)29-20(14-34)15-8-6-5-7-9-15/h5-13,20,34H,4,14H2,1-3H3,(H2,27,28,29,31)/t20-/m1/s1
InChIKeyQLLPLVQPZIDWEB-HXUWFJFHSA-N
MW507.98 g/mol
LogP4.33
Rot. Bonds9

About 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

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 (PubChem CID 167517679) has the molecular formula C25H26ClN7O3 and a molecular weight of 507.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167517679
Molecular FormulaC25H26ClN7O3
Molecular Weight507.98 g/mol
Exact Mass507.18
IUPAC Name2-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
SMILESCCc1noc(-c2cnc(Nc3ccc(C(=O)N(C)C)c(Cl)c3)nc2N[C@H](CO)c2ccccc2)n1
InChIInChI=1S/C25H26ClN7O3/c1-4-21-30-23(36-32-21)18-13-27-25(28-16-10-11-17(19(26)12-16)24(35)33(2)3)31-22(18)29-20(14-34)15-8-6-5-7-9-15/h5-13,20,34H,4,14H2,1-3H3,(H2,27,28,29,31)/t20-/m1/s1
InChIKeyQLLPLVQPZIDWEB-HXUWFJFHSA-N
XLogP4.33
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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

7-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 167516541
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-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167517131
2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167517704
(2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167516484
methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate
CID 155397750
(2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167516717
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
CID 167517103
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 167517496
5-[[5-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587225
2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 71240980
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1noc(-c2cnc(Nc3ccc(C(=O)N(C)C)c(Cl)c3)nc2N[C@H](CO)c2ccccc2)n1.
What is the InChIKey of 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?
The InChIKey is QLLPLVQPZIDWEB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26ClN7O3/c1-4-21-30-23(36-32-21)18-13-27-25(28-16-10-11-17(19(26)12-16)24(35)33(2)3)31-22(18)29-20(14-34)15-8-6-5-7-9-15/h5-13,20,34H,4,14H2,1-3H3,(H2,27,28,29,31)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 507.98 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167517679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).