4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol

C26H30ClN7O3 — CID 167517117

IUPAC4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol
SMILESCNC(=O)c1ccc(Nc2ncc(-c3nc(C(C)(C)C)no3)c(N)n2)cc1Cl.OCCc1ccccc1
InChIInChI=1S/C18H20ClN7O2.C8H10O/c1-18(2,3)16-25-15(28-26-16)11-8-22-17(24-13(11)20)23-9-5-6-10(12(19)7-9)14(27)21-4;9-7-6-8-4-2-1-3-5-8/h5-8H,1-4H3,(H,21,27)(H3,20,22,23,24);1-5,9H,6-7H2
InChIKeyNNHVKIAQRDDYSQ-UHFFFAOYSA-N
MW524.03 g/mol
LogP4.38
Rot. Bonds6

About 4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol

4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol (PubChem CID 167517117) has the molecular formula C26H30ClN7O3 and a molecular weight of 524.03 g/mol. Its IUPAC name is 4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol.

Molecular Properties

Compound Name4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol
PubChem CID167517117
Molecular FormulaC26H30ClN7O3
Molecular Weight524.03 g/mol
Exact Mass523.21
IUPAC Name4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol
SMILESCNC(=O)c1ccc(Nc2ncc(-c3nc(C(C)(C)C)no3)c(N)n2)cc1Cl.OCCc1ccccc1
InChIInChI=1S/C18H20ClN7O2.C8H10O/c1-18(2,3)16-25-15(28-26-16)11-8-22-17(24-13(11)20)23-9-5-6-10(12(19)7-9)14(27)21-4;9-7-6-8-4-2-1-3-5-8/h5-8H,1-4H3,(H,21,27)(H3,20,22,23,24);1-5,9H,6-7H2
InChIKeyNNHVKIAQRDDYSQ-UHFFFAOYSA-N
XLogP4.38
TPSA152.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.03
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide
CID 167517070
4-[[4-amino-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-chloro-N,N-dimethylbenzamide;2-phenylethanol
CID 167517035
4-[[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-chloro-N,N-dimethylbenzamide;2-phenylethanol
CID 167516913
2-N-(3-methyl-4-methylsulfonylphenyl)-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517555
4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol
CID 167516608
4-[[4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516766
2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol
CID 167516813
2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517819
4-[[4-amino-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide;2-phenylethanol
CID 167517391
4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516849
4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516968
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol?
The IUPAC name of 4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol (CID 167517117) is 4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol.
What is the SMILES notation for 4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol?
The canonical SMILES for 4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol is CNC(=O)c1ccc(Nc2ncc(-c3nc(C(C)(C)C)no3)c(N)n2)cc1Cl.OCCc1ccccc1.
What is the InChIKey of 4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol?
The InChIKey is NNHVKIAQRDDYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O2.C8H10O/c1-18(2,3)16-25-15(28-26-16)11-8-22-17(24-13(11)20)23-9-5-6-10(12(19)7-9)14(27)21-4;9-7-6-8-4-2-1-3-5-8/h5-8H,1-4H3,(H,21,27)(H3,20,22,23,24);1-5,9H,6-7H2.
What are the key properties of 4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol?
4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol has a molecular weight of 524.03 g/mol, XLogP of 4.38, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol is sourced from PubChem (CID 167517117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).