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

C30H33FN8O2S — CID 146662383

IUPACtert-butyl 2-(1H-benzimidazol-2-ylmethyl)-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(Cc2nc3ccccc3[nH]2)CCCC1Cc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C30H33FN8O2S/c1-30(2,3)41-29(40)39-18(14-24-36-21-11-4-5-12-22(21)37-24)8-6-9-19(39)15-25-38-26-27(34-17-35-28(26)42-25)33-16-23-20(31)10-7-13-32-23/h4-5,7,10-13,17-19H,6,8-9,14-16H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyWTULGRMZEMFJTN-UHFFFAOYSA-N
MW588.71 g/mol
LogP6.05
Rot. Bonds7

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

tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 146662383) has the molecular formula C30H33FN8O2S and a molecular weight of 588.71 g/mol. Its IUPAC name is tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-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-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
PubChem CID146662383
Molecular FormulaC30H33FN8O2S
Molecular Weight588.71 g/mol
Exact Mass588.24
IUPAC Nametert-butyl 2-(1H-benzimidazol-2-ylmethyl)-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(Cc2nc3ccccc3[nH]2)CCCC1Cc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C30H33FN8O2S/c1-30(2,3)41-29(40)39-18(14-24-36-21-11-4-5-12-22(21)37-24)8-6-9-19(39)15-25-38-26-27(34-17-35-28(26)42-25)33-16-23-20(31)10-7-13-32-23/h4-5,7,10-13,17-19H,6,8-9,14-16H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyWTULGRMZEMFJTN-UHFFFAOYSA-N
XLogP6.05
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-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-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate (CID 146662383) is tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-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-(1H-benzimidazol-2-ylmethyl)-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-(1H-benzimidazol-2-ylmethyl)-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(Cc2nc3ccccc3[nH]2)CCCC1Cc1nc2c(NCc3ncccc3F)ncnc2s1.
What is the InChIKey of tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is WTULGRMZEMFJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2S/c1-30(2,3)41-29(40)39-18(14-24-36-21-11-4-5-12-22(21)37-24)8-6-9-19(39)15-25-38-26-27(34-17-35-28(26)42-25)33-16-23-20(31)10-7-13-32-23/h4-5,7,10-13,17-19H,6,8-9,14-16H2,1-3H3,(H,36,37)(H,33,34,35).
What are the key properties of tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-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 588.71 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-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 146662383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).