[5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine

C52H59ClN14O2S2 — CID 161152591

About [5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine

[5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine (PubChem CID 161152591) has the molecular formula C52H59ClN14O2S2 and a molecular weight of 1011.73 g/mol. Its IUPAC name is [5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine.

Molecular Properties

• Compound Name: [5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine
• PubChem CID: 161152591
• Molecular Formula: C52H59ClN14O2S2
• Molecular Weight: 1011.73 g/mol
• Exact Mass: 1010.41
• IUPAC Name: [5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine
• SMILES: C[C@H](N)c1cccnc1.Cc1ccc(CNc2nc3nc(Cl)nc(C(=O)N4CCCC4)c3s2)cc1C.Cc1ccc(CNc2nc3nc(N[C@@H](C)c4cccnc4)nc(C(=O)N4CCCC4)c3s2)cc1C
• InChI: InChI=1S/C26H29N7OS.C19H20ClN5OS.C7H10N2/c1-16-8-9-19(13-17(16)2)14-28-26-32-23-22(35-26)21(24(34)33-11-4-5-12-33)30-25(31-23)29-18(3)20-7-6-10-27-15-20;1-11-5-6-13(9-12(11)2)10-21-19-24-16-15(27-19)14(22-18(20)23-16)17(26)25-7-3-4-8-25;1-6(8)7-3-2-4-9-5-7/h6-10,13,15,18H,4-5,11-12,14H2,1-3H3,(H2,28,29,30,31,32);5-6,9H,3-4,7-8,10H2,1-2H3,(H,21,22,23,24);2-6H,8H2,1H3/t18-;;6-/m0.0/s1
• InChIKey: UOWNTVZOGXNXEU-RKDHEMDTSA-N
• XLogP: 10.43
• TPSA: 205.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.73
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine?

The IUPAC name of [5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine (CID 161152591) is [5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine.

What is the SMILES notation for [5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine?

The canonical SMILES for [5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine is C[C@H](N)c1cccnc1.Cc1ccc(CNc2nc3nc(Cl)nc(C(=O)N4CCCC4)c3s2)cc1C.Cc1ccc(CNc2nc3nc(N[C@@H](C)c4cccnc4)nc(C(=O)N4CCCC4)c3s2)cc1C.

What is the InChIKey of [5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine?

The InChIKey is UOWNTVZOGXNXEU-RKDHEMDTSA-N. The full InChI is InChI=1S/C26H29N7OS.C19H20ClN5OS.C7H10N2/c1-16-8-9-19(13-17(16)2)14-28-26-32-23-22(35-26)21(24(34)33-11-4-5-12-33)30-25(31-23)29-18(3)20-7-6-10-27-15-20;1-11-5-6-13(9-12(11)2)10-21-19-24-16-15(27-19)14(22-18(20)23-16)17(26)25-7-3-4-8-25;1-6(8)7-3-2-4-9-5-7/h6-10,13,15,18H,4-5,11-12,14H2,1-3H3,(H2,28,29,30,31,32);5-6,9H,3-4,7-8,10H2,1-2H3,(H,21,22,23,24);2-6H,8H2,1H3/t18-;;6-/m0.0/s1.

What are the key properties of [5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine?

[5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine has a molecular weight of 1011.73 g/mol, XLogP of 10.43, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-[(3,4-dimethylphenyl)methylamino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-[(3,4-dimethylphenyl)methylamino]-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;(1S)-1-pyridin-3-ylethanamine is sourced from PubChem (CID 161152591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).