1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide

C18H18FN7O2S — CID 146418377

IUPAC1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(C(N)=O)C3)c2s1
InChIInChI=1S/C18H18FN7O2S/c1-8(10-3-12(19)5-21-4-10)22-18-24-13(14-16(25-18)23-9(2)29-14)17(28)26-6-11(7-26)15(20)27/h3-5,8,11H,6-7H2,1-2H3,(H2,20,27)(H,22,24,25)/t8-/m0/s1
InChIKeyDXQMCLFIYOHEAC-QMMMGPOBSA-N
MW415.45 g/mol
LogP1.66
Rot. Bonds5

About 1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide

1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide (PubChem CID 146418377) has the molecular formula C18H18FN7O2S and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide
PubChem CID146418377
Molecular FormulaC18H18FN7O2S
Molecular Weight415.45 g/mol
Exact Mass415.12
IUPAC Name1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(C(N)=O)C3)c2s1
InChIInChI=1S/C18H18FN7O2S/c1-8(10-3-12(19)5-21-4-10)22-18-24-13(14-16(25-18)23-9(2)29-14)17(28)26-6-11(7-26)15(20)27/h3-5,8,11H,6-7H2,1-2H3,(H2,20,27)(H,22,24,25)/t8-/m0/s1
InChIKeyDXQMCLFIYOHEAC-QMMMGPOBSA-N
XLogP1.66
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide?
The IUPAC name of 1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide (CID 146418377) is 1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide is Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(C(N)=O)C3)c2s1.
What is the InChIKey of 1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide?
The InChIKey is DXQMCLFIYOHEAC-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H18FN7O2S/c1-8(10-3-12(19)5-21-4-10)22-18-24-13(14-16(25-18)23-9(2)29-14)17(28)26-6-11(7-26)15(20)27/h3-5,8,11H,6-7H2,1-2H3,(H2,20,27)(H,22,24,25)/t8-/m0/s1.
What are the key properties of 1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide?
1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide is sourced from PubChem (CID 146418377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).