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

C21H19FN6O2S — CID 146662507

IUPACbenzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESO=C(NCCc1nc2c(NCc3ncccc3F)ncnc2s1)OCc1ccccc1
InChIInChI=1S/C21H19FN6O2S/c22-15-7-4-9-23-16(15)11-25-19-18-20(27-13-26-19)31-17(28-18)8-10-24-21(29)30-12-14-5-2-1-3-6-14/h1-7,9,13H,8,10-12H2,(H,24,29)(H,25,26,27)
InChIKeyPINXGKRTNFMIKD-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.70
Rot. Bonds8

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

benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 146662507) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
PubChem CID146662507
Molecular FormulaC21H19FN6O2S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC Namebenzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESO=C(NCCc1nc2c(NCc3ncccc3F)ncnc2s1)OCc1ccccc1
InChIInChI=1S/C21H19FN6O2S/c22-15-7-4-9-23-16(15)11-25-19-18-20(27-13-26-19)31-17(28-18)8-10-24-21(29)30-12-14-5-2-1-3-6-14/h1-7,9,13H,8,10-12H2,(H,24,29)(H,25,26,27)
InChIKeyPINXGKRTNFMIKD-UHFFFAOYSA-N
XLogP3.70
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[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-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (CID 146662507) is benzyl 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 benzyl N-[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-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is O=C(NCCc1nc2c(NCc3ncccc3F)ncnc2s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The InChIKey is PINXGKRTNFMIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c22-15-7-4-9-23-16(15)11-25-19-18-20(27-13-26-19)31-17(28-18)8-10-24-21(29)30-12-14-5-2-1-3-6-14/h1-7,9,13H,8,10-12H2,(H,24,29)(H,25,26,27).
What are the key properties of benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate has a molecular weight of 438.49 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 146662507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).