1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide

C30H38N10O2 — CID 135355889

IUPAC1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCC(C)n1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIInChI=1S/C30H38N10O2/c1-19(2)39-15-22(13-32-39)33-29-31-10-8-25(35-29)20-6-7-24-21(12-20)14-38(23-17-42-18-23)11-9-26(24)34-28(41)27-16-40(37-36-27)30(3,4)5/h6-8,10,12-13,15-16,19,23,26H,9,11,14,17-18H2,1-5H3,(H,34,41)(H,31,33,35)/t26-/m1/s1
InChIKeyMNDSJMUBVJEECZ-AREMUKBSSA-N
MW570.70 g/mol
LogP4.09
Rot. Bonds7

About 1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide

1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 135355889) has the molecular formula C30H38N10O2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
PubChem CID135355889
Molecular FormulaC30H38N10O2
Molecular Weight570.70 g/mol
Exact Mass570.32
IUPAC Name1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCC(C)n1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIInChI=1S/C30H38N10O2/c1-19(2)39-15-22(13-32-39)33-29-31-10-8-25(35-29)20-6-7-24-21(12-20)14-38(23-17-42-18-23)11-9-26(24)34-28(41)27-16-40(37-36-27)30(3,4)5/h6-8,10,12-13,15-16,19,23,26H,9,11,14,17-18H2,1-5H3,(H,34,41)(H,31,33,35)/t26-/m1/s1
InChIKeyMNDSJMUBVJEECZ-AREMUKBSSA-N
XLogP4.09
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (CID 135355889) is 1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is CC(C)n1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.
What is the InChIKey of 1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The InChIKey is MNDSJMUBVJEECZ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H38N10O2/c1-19(2)39-15-22(13-32-39)33-29-31-10-8-25(35-29)20-6-7-24-21(12-20)14-38(23-17-42-18-23)11-9-26(24)34-28(41)27-16-40(37-36-27)30(3,4)5/h6-8,10,12-13,15-16,19,23,26H,9,11,14,17-18H2,1-5H3,(H,34,41)(H,31,33,35)/t26-/m1/s1.
What are the key properties of 1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide has a molecular weight of 570.70 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(5R)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 135355889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).