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

C28H36N10O2 — CID 135355883

IUPAC1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCOCCN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C28H36N10O2/c1-28(2,3)38-18-25(34-35-38)26(39)32-24-9-11-37(12-13-40-5)16-20-14-19(6-7-22(20)24)23-8-10-29-27(33-23)31-21-15-30-36(4)17-21/h6-8,10,14-15,17-18,24H,9,11-13,16H2,1-5H3,(H,32,39)(H,29,31,33)/t24-/m1/s1
InChIKeyUSXARGYHIWJRJZ-XMMPIXPASA-N
MW544.66 g/mol
LogP3.29
Rot. Bonds8

About 1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 135355883) has the molecular formula C28H36N10O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
PubChem CID135355883
Molecular FormulaC28H36N10O2
Molecular Weight544.66 g/mol
Exact Mass544.30
IUPAC Name1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCOCCN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C28H36N10O2/c1-28(2,3)38-18-25(34-35-38)26(39)32-24-9-11-37(12-13-40-5)16-20-14-19(6-7-22(20)24)23-8-10-29-27(33-23)31-21-15-30-36(4)17-21/h6-8,10,14-15,17-18,24H,9,11-13,16H2,1-5H3,(H,32,39)(H,29,31,33)/t24-/m1/s1
InChIKeyUSXARGYHIWJRJZ-XMMPIXPASA-N
XLogP3.29
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 53.29
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-(2-methoxyethyl)-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-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (CID 135355883) is 1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is COCCN1CC[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-(2-methoxyethyl)-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 USXARGYHIWJRJZ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H36N10O2/c1-28(2,3)38-18-25(34-35-38)26(39)32-24-9-11-37(12-13-40-5)16-20-14-19(6-7-22(20)24)23-8-10-29-27(33-23)31-21-15-30-36(4)17-21/h6-8,10,14-15,17-18,24H,9,11-13,16H2,1-5H3,(H,32,39)(H,29,31,33)/t24-/m1/s1.
What are the key properties of 1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-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 544.66 g/mol, XLogP of 3.29, 8 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-(2-methoxyethyl)-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 135355883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).