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

C28H33FN8O3S — CID 146662412

IUPACtert-butyl N-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESCC(CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C)C(=O)Nc1ccccc1N
InChIInChI=1S/C28H33FN8O3S/c1-17(25(38)35-20-10-6-5-9-19(20)30)15-37(27(39)40-28(2,3)4)13-11-22-36-23-24(33-16-34-26(23)41-22)32-14-21-18(29)8-7-12-31-21/h5-10,12,16-17H,11,13-15,30H2,1-4H3,(H,35,38)(H,32,33,34)
InChIKeyZSQMWIXKFKURIA-UHFFFAOYSA-N
MW580.69 g/mol
LogP4.87
Rot. Bonds10

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

tert-butyl N-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 146662412) has the molecular formula C28H33FN8O3S and a molecular weight of 580.69 g/mol. Its IUPAC name is tert-butyl N-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-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-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
PubChem CID146662412
Molecular FormulaC28H33FN8O3S
Molecular Weight580.69 g/mol
Exact Mass580.24
IUPAC Nametert-butyl N-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESCC(CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C)C(=O)Nc1ccccc1N
InChIInChI=1S/C28H33FN8O3S/c1-17(25(38)35-20-10-6-5-9-19(20)30)15-37(27(39)40-28(2,3)4)13-11-22-36-23-24(33-16-34-26(23)41-22)32-14-21-18(29)8-7-12-31-21/h5-10,12,16-17H,11,13-15,30H2,1-4H3,(H,35,38)(H,32,33,34)
InChIKeyZSQMWIXKFKURIA-UHFFFAOYSA-N
XLogP4.87
TPSA148.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-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-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (CID 146662412) is tert-butyl N-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-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-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-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-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is CC(CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C)C(=O)Nc1ccccc1N.
What is the InChIKey of tert-butyl N-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The InChIKey is ZSQMWIXKFKURIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3S/c1-17(25(38)35-20-10-6-5-9-19(20)30)15-37(27(39)40-28(2,3)4)13-11-22-36-23-24(33-16-34-26(23)41-22)32-14-21-18(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-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
tert-butyl N-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-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 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 146662412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).