tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate

C34H38F2N6O3 — CID 66823952

About tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate (PubChem CID 66823952) has the molecular formula C34H38F2N6O3 and a molecular weight of 616.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 66823952
• Molecular Formula: C34H38F2N6O3
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.30
• IUPAC Name: tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCn2cc(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C34H38F2N6O3/c1-34(2,3)45-33(44)40-12-8-21(9-13-40)10-14-41-19-26(30-31(37)38-20-39-32(30)41)22-4-7-28-23(16-22)11-15-42(28)29(43)18-24-17-25(35)5-6-27(24)36/h4-7,16-17,19-21H,8-15,18H2,1-3H3,(H2,37,38,39)
• InChIKey: JDTMYHMVLBHDHI-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate (CID 66823952) is tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCn2cc(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c3c(N)ncnc32)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is JDTMYHMVLBHDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O3/c1-34(2,3)45-33(44)40-12-8-21(9-13-40)10-14-41-19-26(30-31(37)38-20-39-32(30)41)22-4-7-28-23(16-22)11-15-42(28)29(43)18-24-17-25(35)5-6-27(24)36/h4-7,16-17,19-21H,8-15,18H2,1-3H3,(H2,37,38,39).

What are the key properties of tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 616.71 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66823952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).