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

C28H33N9O3 — CID 135355831

IUPAC5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCN(C3COC3)C[C@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIInChI=1S/C28H33N9O3/c1-28(2,3)26-35-34-25(40-26)24(38)32-23-14-37(20-15-39-16-20)10-8-17-11-18(5-6-21(17)23)22-7-9-29-27(33-22)31-19-12-30-36(4)13-19/h5-7,9,11-13,20,23H,8,10,14-16H2,1-4H3,(H,32,38)(H,29,31,33)/t23-/m1/s1
InChIKeyPVEAIEXYCKQVQD-HSZRJFAPSA-N
MW543.63 g/mol
LogP3.03
Rot. Bonds6

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

5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135355831) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID135355831
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Name5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCN(C3COC3)C[C@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIInChI=1S/C28H33N9O3/c1-28(2,3)26-35-34-25(40-26)24(38)32-23-14-37(20-15-39-16-20)10-8-17-11-18(5-6-21(17)23)22-7-9-29-27(33-22)31-19-12-30-36(4)13-19/h5-7,9,11-13,20,23H,8,10,14-16H2,1-4H3,(H,32,38)(H,29,31,33)/t23-/m1/s1
InChIKeyPVEAIEXYCKQVQD-HSZRJFAPSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135355831) is 5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCN(C3COC3)C[C@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is PVEAIEXYCKQVQD-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-28(2,3)26-35-34-25(40-26)24(38)32-23-14-37(20-15-39-16-20)10-8-17-11-18(5-6-21(17)23)22-7-9-29-27(33-22)31-19-12-30-36(4)13-19/h5-7,9,11-13,20,23H,8,10,14-16H2,1-4H3,(H,32,38)(H,29,31,33)/t23-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135355831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).