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

C29H36N10O2 — CID 135355751

IUPAC1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCc1nn(C)cc1Nc1nccc(-c2ccc3c(c2)CN(C2COC2)CC[C@@H]3NC(=O)c2cn(C(C)(C)C)nn2)n1
InChIInChI=1S/C29H36N10O2/c1-18-25(14-37(5)35-18)33-28-30-10-8-23(32-28)19-6-7-22-20(12-19)13-38(21-16-41-17-21)11-9-24(22)31-27(40)26-15-39(36-34-26)29(2,3)4/h6-8,10,12,14-15,21,24H,9,11,13,16-17H2,1-5H3,(H,31,40)(H,30,32,33)/t24-/m0/s1
InChIKeyOEKCBUGDRLQPDI-DEOSSOPVSA-N
MW556.68 g/mol
LogP3.35
Rot. Bonds6

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

1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 135355751) has the molecular formula C29H36N10O2 and a molecular weight of 556.68 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
PubChem CID135355751
Molecular FormulaC29H36N10O2
Molecular Weight556.68 g/mol
Exact Mass556.30
IUPAC Name1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCc1nn(C)cc1Nc1nccc(-c2ccc3c(c2)CN(C2COC2)CC[C@@H]3NC(=O)c2cn(C(C)(C)C)nn2)n1
InChIInChI=1S/C29H36N10O2/c1-18-25(14-37(5)35-18)33-28-30-10-8-23(32-28)19-6-7-22-20(12-19)13-38(21-16-41-17-21)11-9-24(22)31-27(40)26-15-39(36-34-26)29(2,3)4/h6-8,10,12,14-15,21,24H,9,11,13,16-17H2,1-5H3,(H,31,40)(H,30,32,33)/t24-/m0/s1
InChIKeyOEKCBUGDRLQPDI-DEOSSOPVSA-N
XLogP3.35
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 53.35
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-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (CID 135355751) is 1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is Cc1nn(C)cc1Nc1nccc(-c2ccc3c(c2)CN(C2COC2)CC[C@@H]3NC(=O)c2cn(C(C)(C)C)nn2)n1.
What is the InChIKey of 1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The InChIKey is OEKCBUGDRLQPDI-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36N10O2/c1-18-25(14-37(5)35-18)33-28-30-10-8-23(32-28)19-6-7-22-20(12-19)13-38(21-16-41-17-21)11-9-24(22)31-27(40)26-15-39(36-34-26)29(2,3)4/h6-8,10,12,14-15,21,24H,9,11,13,16-17H2,1-5H3,(H,31,40)(H,30,32,33)/t24-/m0/s1.
What are the key properties of 1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide has a molecular weight of 556.68 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(5S)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 135355751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).