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

C22H21FN6O2S — CID 146662606

IUPACbenzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propyl]carbamate
SMILESCC(CNC(=O)OCc1ccccc1)c1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C22H21FN6O2S/c1-14(10-26-22(30)31-12-15-6-3-2-4-7-15)20-29-18-19(27-13-28-21(18)32-20)25-11-17-16(23)8-5-9-24-17/h2-9,13-14H,10-12H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyARFALOMCNTUBAS-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.26
Rot. Bonds8

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

benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propyl]carbamate (PubChem CID 146662606) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propyl]carbamate
PubChem CID146662606
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Namebenzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propyl]carbamate
SMILESCC(CNC(=O)OCc1ccccc1)c1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C22H21FN6O2S/c1-14(10-26-22(30)31-12-15-6-3-2-4-7-15)20-29-18-19(27-13-28-21(18)32-20)25-11-17-16(23)8-5-9-24-17/h2-9,13-14H,10-12H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyARFALOMCNTUBAS-UHFFFAOYSA-N
XLogP4.26
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.26
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]propyl]carbamate?
The IUPAC name of benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propyl]carbamate (CID 146662606) is benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propyl]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]propyl]carbamate?
The canonical SMILES for benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propyl]carbamate is CC(CNC(=O)OCc1ccccc1)c1nc2c(NCc3ncccc3F)ncnc2s1.
What is the InChIKey of benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propyl]carbamate?
The InChIKey is ARFALOMCNTUBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-14(10-26-22(30)31-12-15-6-3-2-4-7-15)20-29-18-19(27-13-28-21(18)32-20)25-11-17-16(23)8-5-9-24-17/h2-9,13-14H,10-12H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propyl]carbamate?
benzyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propyl]carbamate has a molecular weight of 452.52 g/mol, XLogP of 4.26, 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]propyl]carbamate is sourced from PubChem (CID 146662606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).