tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate

C29H32FN7O2S — CID 159222949

About tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate

tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate (PubChem CID 159222949) has the molecular formula C29H32FN7O2S and a molecular weight of 561.69 g/mol. Its IUPAC name is tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate
• PubChem CID: 159222949
• Molecular Formula: C29H32FN7O2S
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.23
• IUPAC Name: tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate
• SMILES: C[C@@H](CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C)C1=Nc2ccccc2C1
• InChI: InChI=1S/C29H32FN7O2S/c1-18(22-14-19-8-5-6-10-21(19)35-22)16-37(28(38)39-29(2,3)4)13-11-24-36-25-26(33-17-34-27(25)40-24)32-15-23-20(30)9-7-12-31-23/h5-10,12,17-18H,11,13-16H2,1-4H3,(H,32,33,34)/t18-/m0/s1
• InChIKey: SDRQAONIOLHYNT-SFHVURJKSA-N
• XLogP: 5.98
• TPSA: 105.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate?

The IUPAC name of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate (CID 159222949) is tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate is C[C@@H](CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C)C1=Nc2ccccc2C1.

What is the InChIKey of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate?

The InChIKey is SDRQAONIOLHYNT-SFHVURJKSA-N. The full InChI is InChI=1S/C29H32FN7O2S/c1-18(22-14-19-8-5-6-10-21(19)35-22)16-37(28(38)39-29(2,3)4)13-11-24-36-25-26(33-17-34-27(25)40-24)32-15-23-20(30)9-7-12-31-23/h5-10,12,17-18H,11,13-16H2,1-4H3,(H,32,33,34)/t18-/m0/s1.

What are the key properties of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate?

tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate has a molecular weight of 561.69 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[(2S)-2-(3H-indol-2-yl)propyl]carbamate is sourced from PubChem (CID 159222949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).