tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

C31H39N9O3 — CID 159346030

About tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 159346030) has the molecular formula C31H39N9O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
• PubChem CID: 159346030
• Molecular Formula: C31H39N9O3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.32
• IUPAC Name: tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
• InChI: InChI=1S/C31H39N9O3/c1-30(2,3)40-19-26(36-37-40)27(41)15-20-11-13-39(29(42)43-31(4,5)6)17-22-14-21(8-9-24(20)22)25-10-12-32-28(35-25)34-23-16-33-38(7)18-23/h8-10,12,14,16,18-20H,11,13,15,17H2,1-7H3,(H,32,34,35)/t20-/m0/s1
• InChIKey: FNYAVARPLBKQTC-FQEVSTJZSA-N
• XLogP: 5.46
• TPSA: 132.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?

The IUPAC name of tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 159346030) is tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.

What is the InChIKey of tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?

The InChIKey is FNYAVARPLBKQTC-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H39N9O3/c1-30(2,3)40-19-26(36-37-40)27(41)15-20-11-13-39(29(42)43-31(4,5)6)17-22-14-21(8-9-24(20)22)25-10-12-32-28(35-25)34-23-16-33-38(7)18-23/h8-10,12,14,16,18-20H,11,13,15,17H2,1-7H3,(H,32,34,35)/t20-/m0/s1.

What are the key properties of tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?

tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 585.71 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 159346030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).