tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate

C30H35FN8O3S — CID 146662418

IUPACtert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC(=O)Nc2ccccc2N)CCCC1Cc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C30H35FN8O3S/c1-30(2,3)42-29(41)39-18(14-24(40)37-22-12-5-4-11-21(22)32)8-6-9-19(39)15-25-38-26-27(35-17-36-28(26)43-25)34-16-23-20(31)10-7-13-33-23/h4-5,7,10-13,17-19H,6,8-9,14-16,32H2,1-3H3,(H,37,40)(H,34,35,36)
InChIKeyONAYOXHIHPFDDG-UHFFFAOYSA-N
MW606.73 g/mol
LogP5.54
Rot. Bonds8

About tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate

tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 146662418) has the molecular formula C30H35FN8O3S and a molecular weight of 606.73 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
PubChem CID146662418
Molecular FormulaC30H35FN8O3S
Molecular Weight606.73 g/mol
Exact Mass606.25
IUPAC Nametert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC(=O)Nc2ccccc2N)CCCC1Cc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C30H35FN8O3S/c1-30(2,3)42-29(41)39-18(14-24(40)37-22-12-5-4-11-21(22)32)8-6-9-19(39)15-25-38-26-27(35-17-36-28(26)43-25)34-16-23-20(31)10-7-13-33-23/h4-5,7,10-13,17-19H,6,8-9,14-16,32H2,1-3H3,(H,37,40)(H,34,35,36)
InChIKeyONAYOXHIHPFDDG-UHFFFAOYSA-N
XLogP5.54
TPSA148.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 55.54
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 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate (CID 146662418) is tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C(CC(=O)Nc2ccccc2N)CCCC1Cc1nc2c(NCc3ncccc3F)ncnc2s1.
What is the InChIKey of tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ONAYOXHIHPFDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O3S/c1-30(2,3)42-29(41)39-18(14-24(40)37-22-12-5-4-11-21(22)32)8-6-9-19(39)15-25-38-26-27(35-17-36-28(26)43-25)34-16-23-20(31)10-7-13-33-23/h4-5,7,10-13,17-19H,6,8-9,14-16,32H2,1-3H3,(H,37,40)(H,34,35,36).
What are the key properties of tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 606.73 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146662418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).