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

C29H34FN7O3S — CID 158427754

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

tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 158427754) has the molecular formula C29H34FN7O3S and a molecular weight of 579.70 g/mol. Its IUPAC name is tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-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-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
• PubChem CID: 158427754
• Molecular Formula: C29H34FN7O3S
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.24
• IUPAC Name: tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
• SMILES: CC(CC(=O)Cc1ccccc1N)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H34FN7O3S/c1-18(14-20(38)15-19-8-5-6-10-22(19)31)37(28(39)40-29(2,3)4)13-11-24-36-25-26(34-17-35-27(25)41-24)33-16-23-21(30)9-7-12-32-23/h5-10,12,17-18H,11,13-16,31H2,1-4H3,(H,33,34,35)
• InChIKey: XCPATUWFMDCXAB-UHFFFAOYSA-N
• XLogP: 5.18
• 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	5.18
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-[5-(2-aminophenyl)-4-oxopentan-2-yl]-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-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (CID 158427754) is tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-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-[5-(2-aminophenyl)-4-oxopentan-2-yl]-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-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is CC(CC(=O)Cc1ccccc1N)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.

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

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

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

tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-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 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 158427754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).