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

C21H18F2N6O2S — CID 146662633

IUPACbenzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESO=C(NCC(F)c1nc2c(NCc3ncccc3F)ncnc2s1)OCc1ccccc1
InChIInChI=1S/C21H18F2N6O2S/c22-14-7-4-8-24-16(14)10-25-18-17-20(28-12-27-18)32-19(29-17)15(23)9-26-21(30)31-11-13-5-2-1-3-6-13/h1-8,12,15H,9-11H2,(H,26,30)(H,25,27,28)
InChIKeyKNKGTBFKXLVUJX-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.17
Rot. Bonds8

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

benzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 146662633) has the molecular formula C21H18F2N6O2S and a molecular weight of 456.48 g/mol. Its IUPAC name is benzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
PubChem CID146662633
Molecular FormulaC21H18F2N6O2S
Molecular Weight456.48 g/mol
Exact Mass456.12
IUPAC Namebenzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESO=C(NCC(F)c1nc2c(NCc3ncccc3F)ncnc2s1)OCc1ccccc1
InChIInChI=1S/C21H18F2N6O2S/c22-14-7-4-8-24-16(14)10-25-18-17-20(28-12-27-18)32-19(29-17)15(23)9-26-21(30)31-11-13-5-2-1-3-6-13/h1-8,12,15H,9-11H2,(H,26,30)(H,25,27,28)
InChIKeyKNKGTBFKXLVUJX-UHFFFAOYSA-N
XLogP4.17
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (CID 146662633) is benzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is O=C(NCC(F)c1nc2c(NCc3ncccc3F)ncnc2s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The InChIKey is KNKGTBFKXLVUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2S/c22-14-7-4-8-24-16(14)10-25-18-17-20(28-12-27-18)32-19(29-17)15(23)9-26-21(30)31-11-13-5-2-1-3-6-13/h1-8,12,15H,9-11H2,(H,26,30)(H,25,27,28).
What are the key properties of benzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
benzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate has a molecular weight of 456.48 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-fluoro-2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 146662633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).