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

C29H36N10O3 — CID 135355861

IUPAC5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCN(C)CC(=O)N1CCC(NC(=O)c2noc(C(C)(C)C)n2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C29H36N10O3/c1-29(2,3)27-35-25(36-42-27)26(41)33-23-10-12-39(24(40)17-37(4)5)15-19-13-18(7-8-21(19)23)22-9-11-30-28(34-22)32-20-14-31-38(6)16-20/h7-9,11,13-14,16,23H,10,12,15,17H2,1-6H3,(H,33,41)(H,30,32,34)
InChIKeyZQMFDIAQVSXCMA-UHFFFAOYSA-N
MW572.67 g/mol
LogP3.07
Rot. Bonds7

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

5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135355861) has the molecular formula C29H36N10O3 and a molecular weight of 572.67 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID135355861
Molecular FormulaC29H36N10O3
Molecular Weight572.67 g/mol
Exact Mass572.30
IUPAC Name5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCN(C)CC(=O)N1CCC(NC(=O)c2noc(C(C)(C)C)n2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C29H36N10O3/c1-29(2,3)27-35-25(36-42-27)26(41)33-23-10-12-39(24(40)17-37(4)5)15-19-13-18(7-8-21(19)23)22-9-11-30-28(34-22)32-20-14-31-38(6)16-20/h7-9,11,13-14,16,23H,10,12,15,17H2,1-6H3,(H,33,41)(H,30,32,34)
InChIKeyZQMFDIAQVSXCMA-UHFFFAOYSA-N
XLogP3.07
TPSA147.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 135355861) is 5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-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-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is CN(C)CC(=O)N1CCC(NC(=O)c2noc(C(C)(C)C)n2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.
What is the InChIKey of 5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is ZQMFDIAQVSXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10O3/c1-29(2,3)27-35-25(36-42-27)26(41)33-23-10-12-39(24(40)17-37(4)5)15-19-13-18(7-8-21(19)23)22-9-11-30-28(34-22)32-20-14-31-38(6)16-20/h7-9,11,13-14,16,23H,10,12,15,17H2,1-6H3,(H,33,41)(H,30,32,34).
What are the key properties of 5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-[2-(dimethylamino)acetyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135355861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).