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

C27H29FN8O2S — CID 154932068

IUPACtert-butyl N-[2-(1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc2ccccc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C27H29FN8O2S/c1-27(2,3)38-26(37)36(13-10-21-33-18-8-4-5-9-19(18)34-21)14-11-22-35-23-24(31-16-32-25(23)39-22)30-15-20-17(28)7-6-12-29-20/h4-9,12,16H,10-11,13-15H2,1-3H3,(H,33,34)(H,30,31,32)
InChIKeyUCPDBZNRJDFFRL-UHFFFAOYSA-N
MW548.65 g/mol
LogP5.13
Rot. Bonds9

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

tert-butyl N-[2-(1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 154932068) has the molecular formula C27H29FN8O2S and a molecular weight of 548.65 g/mol. Its IUPAC name is tert-butyl N-[2-(1H-benzimidazol-2-yl)ethyl]-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-[2-(1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
PubChem CID154932068
Molecular FormulaC27H29FN8O2S
Molecular Weight548.65 g/mol
Exact Mass548.21
IUPAC Nametert-butyl N-[2-(1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc2ccccc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C27H29FN8O2S/c1-27(2,3)38-26(37)36(13-10-21-33-18-8-4-5-9-19(18)34-21)14-11-22-35-23-24(31-16-32-25(23)39-22)30-15-20-17(28)7-6-12-29-20/h4-9,12,16H,10-11,13-15H2,1-3H3,(H,33,34)(H,30,31,32)
InChIKeyUCPDBZNRJDFFRL-UHFFFAOYSA-N
XLogP5.13
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1H-benzimidazol-2-yl)ethyl]-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-[2-(1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (CID 154932068) is tert-butyl N-[2-(1H-benzimidazol-2-yl)ethyl]-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-[2-(1H-benzimidazol-2-yl)ethyl]-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-[2-(1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1nc2ccccc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1.
What is the InChIKey of tert-butyl N-[2-(1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The InChIKey is UCPDBZNRJDFFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2S/c1-27(2,3)38-26(37)36(13-10-21-33-18-8-4-5-9-19(18)34-21)14-11-22-35-23-24(31-16-32-25(23)39-22)30-15-20-17(28)7-6-12-29-20/h4-9,12,16H,10-11,13-15H2,1-3H3,(H,33,34)(H,30,31,32).
What are the key properties of tert-butyl N-[2-(1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
tert-butyl N-[2-(1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate has a molecular weight of 548.65 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 154932068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).