tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid

C53H71F2N13O7S2 — CID 158566960

About tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid

tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid (PubChem CID 158566960) has the molecular formula C53H71F2N13O7S2 and a molecular weight of 1104.36 g/mol. Its IUPAC name is tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid
• PubChem CID: 158566960
• Molecular Formula: C53H71F2N13O7S2
• Molecular Weight: 1104.36 g/mol
• Exact Mass: 1103.50
• IUPAC Name: tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(CCN)CC1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCC3CCN(C(=O)OC(C)(C)C)CC3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)O)c2s1
• InChI: InChI=1S/C27H35FN6O3S.C14H12FN5O2S.C12H24N2O2/c1-16(19-13-20(28)15-29-14-19)30-25-32-22(23-24(33-25)31-17(2)38-23)21(35)8-6-7-18-9-11-34(12-10-18)26(36)37-27(3,4)5;1-6(8-3-9(15)5-16-4-8)17-14-19-10(13(21)22)11-12(20-14)18-7(2)23-11;1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14/h13-16,18H,6-12H2,1-5H3,(H,30,32,33);3-6H,1-2H3,(H,21,22)(H,17,19,20);10H,4-9,13H2,1-3H3/t16-;6-;/m00./s1
• InChIKey: HRPHTRILWRIJIC-RQAUTVFTSA-N
• XLogP: 10.88
• TPSA: 266.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.36
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid?

The IUPAC name of tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid (CID 158566960) is tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CCN)CC1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCC3CCN(C(=O)OC(C)(C)C)CC3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)O)c2s1.

What is the InChIKey of tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid?

The InChIKey is HRPHTRILWRIJIC-RQAUTVFTSA-N. The full InChI is InChI=1S/C27H35FN6O3S.C14H12FN5O2S.C12H24N2O2/c1-16(19-13-20(28)15-29-14-19)30-25-32-22(23-24(33-25)31-17(2)38-23)21(35)8-6-7-18-9-11-34(12-10-18)26(36)37-27(3,4)5;1-6(8-3-9(15)5-16-4-8)17-14-19-10(13(21)22)11-12(20-14)18-7(2)23-11;1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14/h13-16,18H,6-12H2,1-5H3,(H,30,32,33);3-6H,1-2H3,(H,21,22)(H,17,19,20);10H,4-9,13H2,1-3H3/t16-;6-;/m00./s1.

What are the key properties of tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid?

tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid has a molecular weight of 1104.36 g/mol, XLogP of 10.88, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 158566960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).