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

C55H65ClN19O3PS3 — CID 158457993

About (5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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 158457993) has the molecular formula C55H65ClN19O3PS3 and a molecular weight of 1202.88 g/mol. Its IUPAC name is (5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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: 158457993
• Molecular Formula: C55H65ClN19O3PS3
• Molecular Weight: 1202.88 g/mol
• Exact Mass: 1201.41
• IUPAC Name: (5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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.Cc1nc2nc(Cl)nc(C(=O)N3CCCC3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CCCC3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CCCC3)c2s1.[H]/P=N/C
• InChI: InChI=1S/2C18H20N6OS.C11H11ClN4OS.C7H10N2.CH4NP/c2*1-11(13-6-5-7-19-10-13)20-18-22-14(17(25)24-8-3-4-9-24)15-16(23-18)21-12(2)26-15;1-6-13-9-8(18-6)7(14-11(12)15-9)10(17)16-4-2-3-5-16;1-6(8)7-3-2-4-9-5-7;1-2-3/h2*5-7,10-11H,3-4,8-9H2,1-2H3,(H,20,22,23);2-5H2,1H3;2-6H,8H2,1H3;3H,1H3/t2*11-;;6-;/m00.0./s1
• InChIKey: HEUQYEQKGJIQDL-LCSUUJNTSA-N
• XLogP: 10.73
• TPSA: 278.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.88
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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 158457993) is (5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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.Cc1nc2nc(Cl)nc(C(=O)N3CCCC3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CCCC3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CCCC3)c2s1.[H]/P=N/C.

What is the InChIKey of (5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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 HEUQYEQKGJIQDL-LCSUUJNTSA-N. The full InChI is InChI=1S/2C18H20N6OS.C11H11ClN4OS.C7H10N2.CH4NP/c2*1-11(13-6-5-7-19-10-13)20-18-22-14(17(25)24-8-3-4-9-24)15-16(23-18)21-12(2)26-15;1-6-13-9-8(18-6)7(14-11(12)15-9)10(17)16-4-2-3-5-16;1-6(8)7-3-2-4-9-5-7;1-2-3/h2*5-7,10-11H,3-4,8-9H2,1-2H3,(H,20,22,23);2-5H2,1H3;2-6H,8H2,1H3;3H,1H3/t2*11-;;6-;/m00.0./s1.

What are the key properties of (5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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 1202.88 g/mol, XLogP of 10.73, 10 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-pyrrolidin-1-ylmethanone;methyliminophosphane;bis([2-methyl-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 158457993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).