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

C28H31FN8O2S — CID 146662401

IUPACtert-butyl N-[1-(1H-benzimidazol-2-yl)propan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESCC(Cc1nc2ccccc2[nH]1)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H31FN8O2S/c1-17(14-22-34-19-9-5-6-10-20(19)35-22)37(27(38)39-28(2,3)4)13-11-23-36-24-25(32-16-33-26(24)40-23)31-15-21-18(29)8-7-12-30-21/h5-10,12,16-17H,11,13-15H2,1-4H3,(H,34,35)(H,31,32,33)
InChIKeyMGXFVPZODIVXIV-UHFFFAOYSA-N
MW562.68 g/mol
LogP5.52
Rot. Bonds9

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

tert-butyl N-[1-(1H-benzimidazol-2-yl)propan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 146662401) has the molecular formula C28H31FN8O2S and a molecular weight of 562.68 g/mol. Its IUPAC name is tert-butyl N-[1-(1H-benzimidazol-2-yl)propan-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-[1-(1H-benzimidazol-2-yl)propan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
PubChem CID146662401
Molecular FormulaC28H31FN8O2S
Molecular Weight562.68 g/mol
Exact Mass562.23
IUPAC Nametert-butyl N-[1-(1H-benzimidazol-2-yl)propan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESCC(Cc1nc2ccccc2[nH]1)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H31FN8O2S/c1-17(14-22-34-19-9-5-6-10-20(19)35-22)37(27(38)39-28(2,3)4)13-11-23-36-24-25(32-16-33-26(24)40-23)31-15-21-18(29)8-7-12-30-21/h5-10,12,16-17H,11,13-15H2,1-4H3,(H,34,35)(H,31,32,33)
InChIKeyMGXFVPZODIVXIV-UHFFFAOYSA-N
XLogP5.52
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1H-benzimidazol-2-yl)propan-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-[1-(1H-benzimidazol-2-yl)propan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (CID 146662401) is tert-butyl N-[1-(1H-benzimidazol-2-yl)propan-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-[1-(1H-benzimidazol-2-yl)propan-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-[1-(1H-benzimidazol-2-yl)propan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is CC(Cc1nc2ccccc2[nH]1)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(1H-benzimidazol-2-yl)propan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The InChIKey is MGXFVPZODIVXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2S/c1-17(14-22-34-19-9-5-6-10-20(19)35-22)37(27(38)39-28(2,3)4)13-11-23-36-24-25(32-16-33-26(24)40-23)31-15-21-18(29)8-7-12-30-21/h5-10,12,16-17H,11,13-15H2,1-4H3,(H,34,35)(H,31,32,33).
What are the key properties of tert-butyl N-[1-(1H-benzimidazol-2-yl)propan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
tert-butyl N-[1-(1H-benzimidazol-2-yl)propan-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 562.68 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1H-benzimidazol-2-yl)propan-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 146662401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).