N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide

C26H30FN7O2S — CID 146418594

IUPACN-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(NC(=O)C45CCC(CC4)CC5)C3)c2s1
InChIInChI=1S/C26H30FN7O2S/c1-14(17-9-18(27)11-28-10-17)29-25-32-20(21-22(33-25)30-15(2)37-21)23(35)34-12-19(13-34)31-24(36)26-6-3-16(4-7-26)5-8-26/h9-11,14,16,19H,3-8,12-13H2,1-2H3,(H,31,36)(H,29,32,33)/t14-,16?,26?/m0/s1
InChIKeyDDWMUCJRYGIUNZ-QCCJDCMTSA-N
MW523.64 g/mol
LogP4.01
Rot. Bonds6

About N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide

N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 146418594) has the molecular formula C26H30FN7O2S and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID146418594
Molecular FormulaC26H30FN7O2S
Molecular Weight523.64 g/mol
Exact Mass523.22
IUPAC NameN-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(NC(=O)C45CCC(CC4)CC5)C3)c2s1
InChIInChI=1S/C26H30FN7O2S/c1-14(17-9-18(27)11-28-10-17)29-25-32-20(21-22(33-25)30-15(2)37-21)23(35)34-12-19(13-34)31-24(36)26-6-3-16(4-7-26)5-8-26/h9-11,14,16,19H,3-8,12-13H2,1-2H3,(H,31,36)(H,29,32,33)/t14-,16?,26?/m0/s1
InChIKeyDDWMUCJRYGIUNZ-QCCJDCMTSA-N
XLogP4.01
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide (CID 146418594) is N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide is Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(NC(=O)C45CCC(CC4)CC5)C3)c2s1.
What is the InChIKey of N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is DDWMUCJRYGIUNZ-QCCJDCMTSA-N. The full InChI is InChI=1S/C26H30FN7O2S/c1-14(17-9-18(27)11-28-10-17)29-25-32-20(21-22(33-25)30-15(2)37-21)23(35)34-12-19(13-34)31-24(36)26-6-3-16(4-7-26)5-8-26/h9-11,14,16,19H,3-8,12-13H2,1-2H3,(H,31,36)(H,29,32,33)/t14-,16?,26?/m0/s1.
What are the key properties of N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide?
N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 146418594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).