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

C23H22ClN7O3 — CID 167517131

IUPAC2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(-c3nnc(C)o3)c(N[C@H](CO)c3ccccc3)n2)cc1Cl
InChIInChI=1S/C23H22ClN7O3/c1-13-30-31-22(34-13)17-11-26-23(27-15-8-9-16(18(24)10-15)21(33)25-2)29-20(17)28-19(12-32)14-6-4-3-5-7-14/h3-11,19,32H,12H2,1-2H3,(H,25,33)(H2,26,27,28,29)/t19-/m1/s1
InChIKeyAWNZVUVENGUXPD-LJQANCHMSA-N
MW479.93 g/mol
LogP3.74
Rot. Bonds8

About 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

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 (PubChem CID 167517131) has the molecular formula C23H22ClN7O3 and a molecular weight of 479.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID167517131
Molecular FormulaC23H22ClN7O3
Molecular Weight479.93 g/mol
Exact Mass479.15
IUPAC Name2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(-c3nnc(C)o3)c(N[C@H](CO)c3ccccc3)n2)cc1Cl
InChIInChI=1S/C23H22ClN7O3/c1-13-30-31-22(34-13)17-11-26-23(27-15-8-9-16(18(24)10-15)21(33)25-2)29-20(17)28-19(12-32)14-6-4-3-5-7-14/h3-11,19,32H,12H2,1-2H3,(H,25,33)(H2,26,27,28,29)/t19-/m1/s1
InChIKeyAWNZVUVENGUXPD-LJQANCHMSA-N
XLogP3.74
TPSA138.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167517704
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one
CID 172831269
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one
CID 172832172
(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
(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-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
(2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
CID 172695824
2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 162672339
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587290
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one
CID 172796846
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one
CID 175921847
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccc(Nc2ncc(-c3nnc(C)o3)c(N[C@H](CO)c3ccccc3)n2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is AWNZVUVENGUXPD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN7O3/c1-13-30-31-22(34-13)17-11-26-23(27-15-8-9-16(18(24)10-15)21(33)25-2)29-20(17)28-19(12-32)14-6-4-3-5-7-14/h3-11,19,32H,12H2,1-2H3,(H,25,33)(H2,26,27,28,29)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 479.93 g/mol, XLogP of 3.74, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167517131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).