5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide

C28H35N9O3 — CID 135355979

IUPAC5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1c(Nc2nccc(-c3ccc4c(c3)CN(CCO)CCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C
InChIInChI=1S/C28H35N9O3/c1-17-23(15-30-36(17)5)33-27-29-10-8-21(32-27)18-6-7-20-19(14-18)16-37(12-13-38)11-9-22(20)31-25(39)24-34-26(40-35-24)28(2,3)4/h6-8,10,14-15,22,38H,9,11-13,16H2,1-5H3,(H,31,39)(H,29,32,33)
InChIKeyRHGFGYXBXIRUTI-UHFFFAOYSA-N
MW545.65 g/mol
LogP3.28
Rot. Bonds7

About 5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135355979) has the molecular formula C28H35N9O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID135355979
Molecular FormulaC28H35N9O3
Molecular Weight545.65 g/mol
Exact Mass545.29
IUPAC Name5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1c(Nc2nccc(-c3ccc4c(c3)CN(CCO)CCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C
InChIInChI=1S/C28H35N9O3/c1-17-23(15-30-36(17)5)33-27-29-10-8-21(32-27)18-6-7-20-19(14-18)16-37(12-13-38)11-9-22(20)31-25(39)24-34-26(40-35-24)28(2,3)4/h6-8,10,14-15,22,38H,9,11-13,16H2,1-5H3,(H,31,39)(H,29,32,33)
InChIKeyRHGFGYXBXIRUTI-UHFFFAOYSA-N
XLogP3.28
TPSA147.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 135355979) is 5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is Cc1c(Nc2nccc(-c3ccc4c(c3)CN(CCO)CCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C.
What is the InChIKey of 5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is RHGFGYXBXIRUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O3/c1-17-23(15-30-36(17)5)33-27-29-10-8-21(32-27)18-6-7-20-19(14-18)16-37(12-13-38)11-9-22(20)31-25(39)24-34-26(40-35-24)28(2,3)4/h6-8,10,14-15,22,38H,9,11-13,16H2,1-5H3,(H,31,39)(H,29,32,33).
What are the key properties of 5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135355979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).