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

C28H33FN8O3S — CID 146662470

IUPACtert-butyl N-[4-(2-aminoanilino)-4-oxobutan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESCC(CC(=O)Nc1ccccc1N)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33FN8O3S/c1-17(14-22(38)35-20-10-6-5-9-19(20)30)37(27(39)40-28(2,3)4)13-11-23-36-24-25(33-16-34-26(24)41-23)32-15-21-18(29)8-7-12-31-21/h5-10,12,16-17H,11,13-15,30H2,1-4H3,(H,35,38)(H,32,33,34)
InChIKeyOIVPRBBSKODJQG-UHFFFAOYSA-N
MW580.69 g/mol
LogP5.01
Rot. Bonds10

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

tert-butyl N-[4-(2-aminoanilino)-4-oxobutan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 146662470) has the molecular formula C28H33FN8O3S and a molecular weight of 580.69 g/mol. Its IUPAC name is tert-butyl N-[4-(2-aminoanilino)-4-oxobutan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-aminoanilino)-4-oxobutan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
PubChem CID146662470
Molecular FormulaC28H33FN8O3S
Molecular Weight580.69 g/mol
Exact Mass580.24
IUPAC Nametert-butyl N-[4-(2-aminoanilino)-4-oxobutan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESCC(CC(=O)Nc1ccccc1N)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33FN8O3S/c1-17(14-22(38)35-20-10-6-5-9-19(20)30)37(27(39)40-28(2,3)4)13-11-23-36-24-25(33-16-34-26(24)41-23)32-15-21-18(29)8-7-12-31-21/h5-10,12,16-17H,11,13-15,30H2,1-4H3,(H,35,38)(H,32,33,34)
InChIKeyOIVPRBBSKODJQG-UHFFFAOYSA-N
XLogP5.01
TPSA148.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(2-aminoanilino)-4-oxobutan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-aminoanilino)-4-oxobutan-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-[4-(2-aminoanilino)-4-oxobutan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (CID 146662470) is tert-butyl N-[4-(2-aminoanilino)-4-oxobutan-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-[4-(2-aminoanilino)-4-oxobutan-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-[4-(2-aminoanilino)-4-oxobutan-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)Nc1ccccc1N)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(2-aminoanilino)-4-oxobutan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The InChIKey is OIVPRBBSKODJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3S/c1-17(14-22(38)35-20-10-6-5-9-19(20)30)37(27(39)40-28(2,3)4)13-11-23-36-24-25(33-16-34-26(24)41-23)32-15-21-18(29)8-7-12-31-21/h5-10,12,16-17H,11,13-15,30H2,1-4H3,(H,35,38)(H,32,33,34).
What are the key properties of tert-butyl N-[4-(2-aminoanilino)-4-oxobutan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
tert-butyl N-[4-(2-aminoanilino)-4-oxobutan-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 580.69 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-aminoanilino)-4-oxobutan-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 146662470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).