1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

C30H37N9O2 — CID 147314865

About 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (PubChem CID 147314865) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• PubChem CID: 147314865
• Molecular Formula: C30H37N9O2
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.31
• IUPAC Name: 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• SMILES: CC(C)(C)n1cc(C(=O)C[C@@H]2CCN(CCO)Cc3cc(-c4ccnc(Nc5cnn6c5CCC6)n4)ccc32)nn1
• InChI: InChI=1S/C30H37N9O2/c1-30(2,3)39-19-26(35-36-39)28(41)16-20-9-12-37(13-14-40)18-22-15-21(6-7-23(20)22)24-8-10-31-29(33-24)34-25-17-32-38-11-4-5-27(25)38/h6-8,10,15,17,19-20,40H,4-5,9,11-14,16,18H2,1-3H3,(H,31,33,34)/t20-/m0/s1
• InChIKey: CYQZTKVLJDYMTK-FQEVSTJZSA-N
• XLogP: 3.93
• TPSA: 126.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (CID 147314865) is 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

What is the SMILES notation for 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The canonical SMILES for 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is CC(C)(C)n1cc(C(=O)C[C@@H]2CCN(CCO)Cc3cc(-c4ccnc(Nc5cnn6c5CCC6)n4)ccc32)nn1.

What is the InChIKey of 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The InChIKey is CYQZTKVLJDYMTK-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H37N9O2/c1-30(2,3)39-19-26(35-36-39)28(41)16-20-9-12-37(13-14-40)18-22-15-21(6-7-23(20)22)24-8-10-31-29(33-24)34-25-17-32-38-11-4-5-27(25)38/h6-8,10,15,17,19-20,40H,4-5,9,11-14,16,18H2,1-3H3,(H,31,33,34)/t20-/m0/s1.

What are the key properties of 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone has a molecular weight of 555.69 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 147314865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).