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

C29H34FN7O3S — CID 159222950

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

tert-butyl N-[(2S)-4-(2-aminophenyl)-2-methyl-3-oxobutyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 159222950) has the molecular formula C29H34FN7O3S and a molecular weight of 579.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-(2-aminophenyl)-2-methyl-3-oxobutyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-(2-aminophenyl)-2-methyl-3-oxobutyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
• PubChem CID: 159222950
• Molecular Formula: C29H34FN7O3S
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.24
• IUPAC Name: tert-butyl N-[(2S)-4-(2-aminophenyl)-2-methyl-3-oxobutyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
• SMILES: C[C@@H](CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C)C(=O)Cc1ccccc1N
• InChI: InChI=1S/C29H34FN7O3S/c1-18(23(38)14-19-8-5-6-10-21(19)31)16-37(28(39)40-29(2,3)4)13-11-24-36-25-26(34-17-35-27(25)41-24)33-15-22-20(30)9-7-12-32-22/h5-10,12,17-18H,11,13-16,31H2,1-4H3,(H,33,34,35)/t18-/m0/s1
• InChIKey: PSSXXXIGHDIERC-SFHVURJKSA-N
• XLogP: 5.04
• TPSA: 136.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-4-(2-aminophenyl)-2-methyl-3-oxobutyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (CID 159222950) is tert-butyl N-[(2S)-4-(2-aminophenyl)-2-methyl-3-oxobutyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-4-(2-aminophenyl)-2-methyl-3-oxobutyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is C[C@@H](CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C)C(=O)Cc1ccccc1N.

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

The InChIKey is PSSXXXIGHDIERC-SFHVURJKSA-N. The full InChI is InChI=1S/C29H34FN7O3S/c1-18(23(38)14-19-8-5-6-10-21(19)31)16-37(28(39)40-29(2,3)4)13-11-24-36-25-26(34-17-35-27(25)41-24)33-15-22-20(30)9-7-12-32-22/h5-10,12,17-18H,11,13-16,31H2,1-4H3,(H,33,34,35)/t18-/m0/s1.

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

tert-butyl N-[(2S)-4-(2-aminophenyl)-2-methyl-3-oxobutyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate has a molecular weight of 579.70 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-(2-aminophenyl)-2-methyl-3-oxobutyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 159222950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).