1-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide

C28H36N10O2 — CID 137358087

IUPAC1-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(C[C@H](C)O)CC[C@@H]3NC(=O)c2cn(C(C)(C)C)nn2)n1
InChIInChI=1S/C28H36N10O2/c1-17(39)14-37-11-9-23(31-26(40)25-16-38(36-35-25)28(3,4)5)21-7-6-19(12-20(21)15-37)22-8-10-29-27(32-22)33-24-13-30-34-18(24)2/h6-8,10,12-13,16-17,23,39H,9,11,14-15H2,1-5H3,(H,30,34)(H,31,40)(H,29,32,33)/t17-,23-/m0/s1
InChIKeyRRHGFUWTSZLUKQ-SBUREZEXSA-N
MW544.66 g/mol
LogP3.32
Rot. Bonds7

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

1-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 137358087) has the molecular formula C28H36N10O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-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-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
PubChem CID137358087
Molecular FormulaC28H36N10O2
Molecular Weight544.66 g/mol
Exact Mass544.30
IUPAC Name1-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(C[C@H](C)O)CC[C@@H]3NC(=O)c2cn(C(C)(C)C)nn2)n1
InChIInChI=1S/C28H36N10O2/c1-17(39)14-37-11-9-23(31-26(40)25-16-38(36-35-25)28(3,4)5)21-7-6-19(12-20(21)15-37)22-8-10-29-27(32-22)33-24-13-30-34-18(24)2/h6-8,10,12-13,16-17,23,39H,9,11,14-15H2,1-5H3,(H,30,34)(H,31,40)(H,29,32,33)/t17-,23-/m0/s1
InChIKeyRRHGFUWTSZLUKQ-SBUREZEXSA-N
XLogP3.32
TPSA149.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-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-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (CID 137358087) is 1-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-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-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-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-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is Cc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(C[C@H](C)O)CC[C@@H]3NC(=O)c2cn(C(C)(C)C)nn2)n1.
What is the InChIKey of 1-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The InChIKey is RRHGFUWTSZLUKQ-SBUREZEXSA-N. The full InChI is InChI=1S/C28H36N10O2/c1-17(39)14-37-11-9-23(31-26(40)25-16-38(36-35-25)28(3,4)5)21-7-6-19(12-20(21)15-37)22-8-10-29-27(32-22)33-24-13-30-34-18(24)2/h6-8,10,12-13,16-17,23,39H,9,11,14-15H2,1-5H3,(H,30,34)(H,31,40)(H,29,32,33)/t17-,23-/m0/s1.
What are the key properties of 1-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
1-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 137358087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).