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

C21H18ClFN6O2S — CID 151398362

IUPACbenzyl N-[2-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESO=C(NCCc1nc2c(NCc3ncccc3F)nc(Cl)nc2s1)OCc1ccccc1
InChIInChI=1S/C21H18ClFN6O2S/c22-20-28-18(26-11-15-14(23)7-4-9-24-15)17-19(29-20)32-16(27-17)8-10-25-21(30)31-12-13-5-2-1-3-6-13/h1-7,9H,8,10-12H2,(H,25,30)(H,26,28,29)
InChIKeyOVYJFUMOZYYLQG-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.35
Rot. Bonds8

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

benzyl N-[2-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 151398362) has the molecular formula C21H18ClFN6O2S and a molecular weight of 472.93 g/mol. Its IUPAC name is benzyl N-[2-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
PubChem CID151398362
Molecular FormulaC21H18ClFN6O2S
Molecular Weight472.93 g/mol
Exact Mass472.09
IUPAC Namebenzyl N-[2-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESO=C(NCCc1nc2c(NCc3ncccc3F)nc(Cl)nc2s1)OCc1ccccc1
InChIInChI=1S/C21H18ClFN6O2S/c22-20-28-18(26-11-15-14(23)7-4-9-24-15)17-19(29-20)32-16(27-17)8-10-25-21(30)31-12-13-5-2-1-3-6-13/h1-7,9H,8,10-12H2,(H,25,30)(H,26,28,29)
InChIKeyOVYJFUMOZYYLQG-UHFFFAOYSA-N
XLogP4.35
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (CID 151398362) is benzyl N-[2-[5-chloro-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-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is O=C(NCCc1nc2c(NCc3ncccc3F)nc(Cl)nc2s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The InChIKey is OVYJFUMOZYYLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2S/c22-20-28-18(26-11-15-14(23)7-4-9-24-15)17-19(29-20)32-16(27-17)8-10-25-21(30)31-12-13-5-2-1-3-6-13/h1-7,9H,8,10-12H2,(H,25,30)(H,26,28,29).
What are the key properties of benzyl N-[2-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
benzyl N-[2-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate has a molecular weight of 472.93 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[5-chloro-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 151398362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).