2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide

C28H33N9O3 — CID 151790925

IUPAC2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3coc(C(C)(C)C)n3)n2)n1
InChIInChI=1S/C28H33N9O3/c1-28(2,3)26-32-22(15-40-26)25(38)31-21-7-10-37(19-13-39-14-19)12-18-11-17(5-6-20(18)21)24-29-16-30-27(34-24)33-23-8-9-36(4)35-23/h5-6,8-9,11,15-16,19,21H,7,10,12-14H2,1-4H3,(H,31,38)(H,29,30,33,34,35)/t21-/m1/s1
InChIKeyRWPGQRYINHZNBA-OAQYLSRUSA-N
MW543.63 g/mol
LogP3.38
Rot. Bonds6

About 2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide

2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 151790925) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID151790925
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Name2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3coc(C(C)(C)C)n3)n2)n1
InChIInChI=1S/C28H33N9O3/c1-28(2,3)26-32-22(15-40-26)25(38)31-21-7-10-37(19-13-39-14-19)12-18-11-17(5-6-20(18)21)24-29-16-30-27(34-24)33-23-8-9-36(4)35-23/h5-6,8-9,11,15-16,19,21H,7,10,12-14H2,1-4H3,(H,31,38)(H,29,30,33,34,35)/t21-/m1/s1
InChIKeyRWPGQRYINHZNBA-OAQYLSRUSA-N
XLogP3.38
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide (CID 151790925) is 2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide is Cn1ccc(Nc2ncnc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3coc(C(C)(C)C)n3)n2)n1.
What is the InChIKey of 2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is RWPGQRYINHZNBA-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-28(2,3)26-32-22(15-40-26)25(38)31-21-7-10-37(19-13-39-14-19)12-18-11-17(5-6-20(18)21)24-29-16-30-27(34-24)33-23-8-9-36(4)35-23/h5-6,8-9,11,15-16,19,21H,7,10,12-14H2,1-4H3,(H,31,38)(H,29,30,33,34,35)/t21-/m1/s1.
What are the key properties of 2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide?
2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 151790925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).