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

C26H32N10O — CID 166625355

IUPAC1-tert-butyl-N-[(5R)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C26H32N10O/c1-26(2,3)36-16-23(32-33-36)24(37)30-22-9-11-34(4)14-18-12-17(6-7-20(18)22)21-8-10-27-25(31-21)29-19-13-28-35(5)15-19/h6-8,10,12-13,15-16,22H,9,11,14H2,1-5H3,(H,30,37)(H,27,29,31)/t22-/m1/s1
InChIKeyHQDNMYIXERDEFH-JOCHJYFZSA-N
MW500.61 g/mol
LogP3.27
Rot. Bonds5

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

1-tert-butyl-N-[(5R)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 166625355) has the molecular formula C26H32N10O and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5R)-2-methyl-8-[2-[(1-methylpyrazol-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-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
PubChem CID166625355
Molecular FormulaC26H32N10O
Molecular Weight500.61 g/mol
Exact Mass500.28
IUPAC Name1-tert-butyl-N-[(5R)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C26H32N10O/c1-26(2,3)36-16-23(32-33-36)24(37)30-22-9-11-34(4)14-18-12-17(6-7-20(18)22)21-8-10-27-25(31-21)29-19-13-28-35(5)15-19/h6-8,10,12-13,15-16,22H,9,11,14H2,1-5H3,(H,30,37)(H,27,29,31)/t22-/m1/s1
InChIKeyHQDNMYIXERDEFH-JOCHJYFZSA-N
XLogP3.27
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5R)-2-methyl-8-[2-[(1-methylpyrazol-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-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (CID 166625355) is 1-tert-butyl-N-[(5R)-2-methyl-8-[2-[(1-methylpyrazol-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-methyl-8-[2-[(1-methylpyrazol-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-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is CN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.
What is the InChIKey of 1-tert-butyl-N-[(5R)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The InChIKey is HQDNMYIXERDEFH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32N10O/c1-26(2,3)36-16-23(32-33-36)24(37)30-22-9-11-34(4)14-18-12-17(6-7-20(18)22)21-8-10-27-25(31-21)29-19-13-28-35(5)15-19/h6-8,10,12-13,15-16,22H,9,11,14H2,1-5H3,(H,30,37)(H,27,29,31)/t22-/m1/s1.
What are the key properties of 1-tert-butyl-N-[(5R)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
1-tert-butyl-N-[(5R)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(5R)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 166625355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).