N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide

C25H26FN7O3S — CID 146427414

IUPACN-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2CN(C(O)c3nc(NC(C)c4cncc(F)c4)nc4nc(C)sc34)C2)c1
InChIInChI=1S/C25H26FN7O3S/c1-13(16-7-17(26)10-27-9-16)28-25-31-20(21-22(32-25)29-14(2)37-21)24(35)33-11-18(12-33)30-23(34)15-5-4-6-19(8-15)36-3/h4-10,13,18,24,35H,11-12H2,1-3H3,(H,30,34)(H,28,31,32)
InChIKeyMNFBYPCEDFUDHR-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.22
Rot. Bonds8

About N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide

N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide (PubChem CID 146427414) has the molecular formula C25H26FN7O3S and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide
PubChem CID146427414
Molecular FormulaC25H26FN7O3S
Molecular Weight523.59 g/mol
Exact Mass523.18
IUPAC NameN-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2CN(C(O)c3nc(NC(C)c4cncc(F)c4)nc4nc(C)sc34)C2)c1
InChIInChI=1S/C25H26FN7O3S/c1-13(16-7-17(26)10-27-9-16)28-25-31-20(21-22(32-25)29-14(2)37-21)24(35)33-11-18(12-33)30-23(34)15-5-4-6-19(8-15)36-3/h4-10,13,18,24,35H,11-12H2,1-3H3,(H,30,34)(H,28,31,32)
InChIKeyMNFBYPCEDFUDHR-UHFFFAOYSA-N
XLogP3.22
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide?
The IUPAC name of N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide (CID 146427414) is N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide is COc1cccc(C(=O)NC2CN(C(O)c3nc(NC(C)c4cncc(F)c4)nc4nc(C)sc34)C2)c1.
What is the InChIKey of N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide?
The InChIKey is MNFBYPCEDFUDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3S/c1-13(16-7-17(26)10-27-9-16)28-25-31-20(21-22(32-25)29-14(2)37-21)24(35)33-11-18(12-33)30-23(34)15-5-4-6-19(8-15)36-3/h4-10,13,18,24,35H,11-12H2,1-3H3,(H,30,34)(H,28,31,32).
What are the key properties of N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide?
N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide has a molecular weight of 523.59 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 146427414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).