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

C29H37N9O3 — CID 135355781

IUPAC5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(C)(C)O)CCC4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIInChI=1S/C29H37N9O3/c1-28(2,3)26-36-35-25(41-26)24(39)33-23-10-12-38(17-29(4,5)40)15-19-13-18(7-8-21(19)23)22-9-11-30-27(34-22)32-20-14-31-37(6)16-20/h7-9,11,13-14,16,23,40H,10,12,15,17H2,1-6H3,(H,33,39)(H,30,32,34)
InChIKeyJWEGKTDIJFPRID-UHFFFAOYSA-N
MW559.68 g/mol
LogP3.75
Rot. Bonds7

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

5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135355781) has the molecular formula C29H37N9O3 and a molecular weight of 559.68 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID135355781
Molecular FormulaC29H37N9O3
Molecular Weight559.68 g/mol
Exact Mass559.30
IUPAC Name5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(C)(C)O)CCC4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIInChI=1S/C29H37N9O3/c1-28(2,3)26-36-35-25(41-26)24(39)33-23-10-12-38(17-29(4,5)40)15-19-13-18(7-8-21(19)23)22-9-11-30-27(34-22)32-20-14-31-37(6)16-20/h7-9,11,13-14,16,23,40H,10,12,15,17H2,1-6H3,(H,33,39)(H,30,32,34)
InChIKeyJWEGKTDIJFPRID-UHFFFAOYSA-N
XLogP3.75
TPSA147.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135355781) is 5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(C)(C)O)CCC4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is JWEGKTDIJFPRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O3/c1-28(2,3)26-36-35-25(41-26)24(39)33-23-10-12-38(17-29(4,5)40)15-19-13-18(7-8-21(19)23)22-9-11-30-27(34-22)32-20-14-31-37(6)16-20/h7-9,11,13-14,16,23,40H,10,12,15,17H2,1-6H3,(H,33,39)(H,30,32,34).
What are the key properties of 5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-tert-butyl-N-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 559.68 g/mol, XLogP of 3.75, 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-[2-(2-hydroxy-2-methylpropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135355781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).