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

C25H24FN7O3S — CID 146418365

IUPACN-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2CN(C(=O)c3nc(NC(C)c4cncc(F)c4)nc4nc(C)sc34)C2)c1
InChIInChI=1S/C25H24FN7O3S/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/h4-10,13,18H,11-12H2,1-3H3,(H,30,34)(H,28,31,32)
InChIKeyKRUKVLZYFDYEFF-UHFFFAOYSA-N
MW521.58 g/mol
LogP3.36
Rot. Bonds7

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

N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-methoxybenzamide (PubChem CID 146418365) has the molecular formula C25H24FN7O3S and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]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]pyrimidine-7-carbonyl]azetidin-3-yl]-3-methoxybenzamide
PubChem CID146418365
Molecular FormulaC25H24FN7O3S
Molecular Weight521.58 g/mol
Exact Mass521.16
IUPAC NameN-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2CN(C(=O)c3nc(NC(C)c4cncc(F)c4)nc4nc(C)sc34)C2)c1
InChIInChI=1S/C25H24FN7O3S/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/h4-10,13,18H,11-12H2,1-3H3,(H,30,34)(H,28,31,32)
InChIKeyKRUKVLZYFDYEFF-UHFFFAOYSA-N
XLogP3.36
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]pyrimidine-7-carbonyl]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]pyrimidine-7-carbonyl]azetidin-3-yl]-3-methoxybenzamide (CID 146418365) is N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]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]pyrimidine-7-carbonyl]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]pyrimidine-7-carbonyl]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]pyrimidine-7-carbonyl]azetidin-3-yl]-3-methoxybenzamide?
The InChIKey is KRUKVLZYFDYEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3S/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/h4-10,13,18H,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]pyrimidine-7-carbonyl]azetidin-3-yl]-3-methoxybenzamide?
N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-methoxybenzamide has a molecular weight of 521.58 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]pyrimidine-7-carbonyl]azetidin-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 146418365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).