(3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone)

C71H76F3N19O7S3 — CID 157089462

About (3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone)

(3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone) (PubChem CID 157089462) has the molecular formula C71H76F3N19O7S3 and a molecular weight of 1460.71 g/mol. Its IUPAC name is (3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone).

Molecular Properties

• Compound Name: (3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone)
• PubChem CID: 157089462
• Molecular Formula: C71H76F3N19O7S3
• Molecular Weight: 1460.71 g/mol
• Exact Mass: 1459.53
• IUPAC Name: (3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone)
• SMILES: Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CC(C4)C5)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CC(C4)C5)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(N)C3)c2s1.O=C(O)C12CC(C1)C2
• InChI: InChI=1S/2C24H25FN6O2S.C17H18FN7OS.C6H8O2/c2*1-12(16-4-17(25)9-26-8-16)27-23-29-19(20-21(30-23)28-13(2)34-20)22(33)31-10-14(11-31)3-18(32)24-5-15(6-24)7-24;1-8(10-3-11(18)5-20-4-10)21-17-23-13(16(26)25-6-12(19)7-25)14-15(24-17)22-9(2)27-14;7-5(8)6-1-4(2-6)3-6/h2*4,8-9,12,14-15H,3,5-7,10-11H2,1-2H3,(H,27,29,30);3-5,8,12H,6-7,19H2,1-2H3,(H,21,23,24);4H,1-3H2,(H,7,8)/t2*12-,15?,24?;8-;/m000./s1
• InChIKey: AEMLOBWPCHFKER-YGXYUNJLSA-N
• XLogP: 10.62
• TPSA: 349.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.71
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone)?

The IUPAC name of (3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone) (CID 157089462) is (3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone).

What is the SMILES notation for (3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone)?

The canonical SMILES for (3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone) is Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CC(C4)C5)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CC(C4)C5)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(N)C3)c2s1.O=C(O)C12CC(C1)C2.

What is the InChIKey of (3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone)?

The InChIKey is AEMLOBWPCHFKER-YGXYUNJLSA-N. The full InChI is InChI=1S/2C24H25FN6O2S.C17H18FN7OS.C6H8O2/c2*1-12(16-4-17(25)9-26-8-16)27-23-29-19(20-21(30-23)28-13(2)34-20)22(33)31-10-14(11-31)3-18(32)24-5-15(6-24)7-24;1-8(10-3-11(18)5-20-4-10)21-17-23-13(16(26)25-6-12(19)7-25)14-15(24-17)22-9(2)27-14;7-5(8)6-1-4(2-6)3-6/h2*4,8-9,12,14-15H,3,5-7,10-11H2,1-2H3,(H,27,29,30);3-5,8,12H,6-7,19H2,1-2H3,(H,21,23,24);4H,1-3H2,(H,7,8)/t2*12-,15?,24?;8-;/m000./s1.

What are the key properties of (3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone)?

(3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone) has a molecular weight of 1460.71 g/mol, XLogP of 10.62, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminoazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;bicyclo[1.1.1]pentane-1-carboxylic acid;bis(1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone) is sourced from PubChem (CID 157089462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).