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

C26H31N9O2 — CID 135356053

IUPAC5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1c(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C
InChIInChI=1S/C26H31N9O2/c1-15-21(14-29-35(15)5)32-25-28-11-9-19(31-25)16-6-7-18-17(12-16)13-27-10-8-20(18)30-23(36)22-33-24(37-34-22)26(2,3)4/h6-7,9,11-12,14,20,27H,8,10,13H2,1-5H3,(H,30,36)(H,28,31,32)/t20-/m1/s1
InChIKeyYYLMSDYSJNMUCU-HXUWFJFHSA-N
MW501.60 g/mol
LogP3.57
Rot. Bonds5

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

5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135356053) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID135356053
Molecular FormulaC26H31N9O2
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Name5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1c(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C
InChIInChI=1S/C26H31N9O2/c1-15-21(14-29-35(15)5)32-25-28-11-9-19(31-25)16-6-7-18-17(12-16)13-27-10-8-20(18)30-23(36)22-33-24(37-34-22)26(2,3)4/h6-7,9,11-12,14,20,27H,8,10,13H2,1-5H3,(H,30,36)(H,28,31,32)/t20-/m1/s1
InChIKeyYYLMSDYSJNMUCU-HXUWFJFHSA-N
XLogP3.57
TPSA135.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 135356053) is 5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is Cc1c(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C.
What is the InChIKey of 5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is YYLMSDYSJNMUCU-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-15-21(14-29-35(15)5)32-25-28-11-9-19(31-25)16-6-7-18-17(12-16)13-27-10-8-20(18)30-23(36)22-33-24(37-34-22)26(2,3)4/h6-7,9,11-12,14,20,27H,8,10,13H2,1-5H3,(H,30,36)(H,28,31,32)/t20-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 501.60 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135356053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).