3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine

C55H63ClN16O6S3 — CID 157081060

About 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine

3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine (PubChem CID 157081060) has the molecular formula C55H63ClN16O6S3 and a molecular weight of 1175.87 g/mol. Its IUPAC name is 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine
• PubChem CID: 157081060
• Molecular Formula: C55H63ClN16O6S3
• Molecular Weight: 1175.87 g/mol
• Exact Mass: 1174.40
• IUPAC Name: 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine
• SMILES: CCOC(=O)c1nc(Cl)nc2nc(C)sc12.CCOC(=O)c1nc(N[C@@H](C)c2ccccn2)nc2nc(C)sc12.C[C@H](N)c1ccccn1.Cc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)C(C)(C)C)C3)c2s1
• InChI: InChI=1S/C23H28N6O2S.C16H17N5O2S.C9H8ClN3O2S.C7H10N2/c1-13(16-8-6-7-9-24-16)25-22-27-18(19-20(28-22)26-14(2)32-19)21(31)29-11-15(12-29)10-17(30)23(3,4)5;1-4-23-15(22)12-13-14(19-10(3)24-13)21-16(20-12)18-9(2)11-7-5-6-8-17-11;1-3-15-8(14)5-6-7(11-4(2)16-6)13-9(10)12-5;1-6(8)7-4-2-3-5-9-7/h6-9,13,15H,10-12H2,1-5H3,(H,25,27,28);5-9H,4H2,1-3H3,(H,18,20,21);3H2,1-2H3;2-6H,8H2,1H3/t13-;9-;;6-/m00.0/s1
• InChIKey: ADNWCUUZCNVNJQ-INDQLANESA-N
• XLogP: 10.51
• TPSA: 294.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.87
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine?

The IUPAC name of 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine (CID 157081060) is 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine.

What is the SMILES notation for 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine?

The canonical SMILES for 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine is CCOC(=O)c1nc(Cl)nc2nc(C)sc12.CCOC(=O)c1nc(N[C@@H](C)c2ccccn2)nc2nc(C)sc12.C[C@H](N)c1ccccn1.Cc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)C(C)(C)C)C3)c2s1.

What is the InChIKey of 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine?

The InChIKey is ADNWCUUZCNVNJQ-INDQLANESA-N. The full InChI is InChI=1S/C23H28N6O2S.C16H17N5O2S.C9H8ClN3O2S.C7H10N2/c1-13(16-8-6-7-9-24-16)25-22-27-18(19-20(28-22)26-14(2)32-19)21(31)29-11-15(12-29)10-17(30)23(3,4)5;1-4-23-15(22)12-13-14(19-10(3)24-13)21-16(20-12)18-9(2)11-7-5-6-8-17-11;1-3-15-8(14)5-6-7(11-4(2)16-6)13-9(10)12-5;1-6(8)7-4-2-3-5-9-7/h6-9,13,15H,10-12H2,1-5H3,(H,25,27,28);5-9H,4H2,1-3H3,(H,18,20,21);3H2,1-2H3;2-6H,8H2,1H3/t13-;9-;;6-/m00.0/s1.

What are the key properties of 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine?

3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine has a molecular weight of 1175.87 g/mol, XLogP of 10.51, 14 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine is sourced from PubChem (CID 157081060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).