acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide

C42H49ClF2N14O4S2 — CID 160995225

About acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide

acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide (PubChem CID 160995225) has the molecular formula C42H49ClF2N14O4S2 and a molecular weight of 951.53 g/mol. Its IUPAC name is acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide
• PubChem CID: 160995225
• Molecular Formula: C42H49ClF2N14O4S2
• Molecular Weight: 951.53 g/mol
• Exact Mass: 950.32
• IUPAC Name: acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide
• SMILES: CC(=O)Cl.CC(=O)NC[C@@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC[C@@H](CN)C3)c2s1
• InChI: InChI=1S/C21H24FN7O2S.C19H22FN7OS.C2H3ClO/c1-11(15-6-16(22)9-23-8-15)25-21-27-17(18-19(28-21)26-13(3)32-18)20(31)29-5-4-14(10-29)7-24-12(2)30;1-10(13-5-14(20)8-22-7-13)23-19-25-15(16-17(26-19)24-11(2)29-16)18(28)27-4-3-12(6-21)9-27;1-2(3)4/h6,8-9,11,14H,4-5,7,10H2,1-3H3,(H,24,30)(H,25,27,28);5,7-8,10,12H,3-4,6,9,21H2,1-2H3,(H,23,25,26);1H3/t11-,14-;10-,12-;/m00./s1
• InChIKey: TVDQSRPAUPIZMR-WEWSQZBCSA-N
• XLogP: 5.99
• TPSA: 239.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.53
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide?

The IUPAC name of acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide (CID 160995225) is acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide.

What is the SMILES notation for acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide?

The canonical SMILES for acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide is CC(=O)Cl.CC(=O)NC[C@@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC[C@@H](CN)C3)c2s1.

What is the InChIKey of acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide?

The InChIKey is TVDQSRPAUPIZMR-WEWSQZBCSA-N. The full InChI is InChI=1S/C21H24FN7O2S.C19H22FN7OS.C2H3ClO/c1-11(15-6-16(22)9-23-8-15)25-21-27-17(18-19(28-21)26-13(3)32-18)20(31)29-5-4-14(10-29)7-24-12(2)30;1-10(13-5-14(20)8-22-7-13)23-19-25-15(16-17(26-19)24-11(2)29-16)18(28)27-4-3-12(6-21)9-27;1-2(3)4/h6,8-9,11,14H,4-5,7,10H2,1-3H3,(H,24,30)(H,25,27,28);5,7-8,10,12H,3-4,6,9,21H2,1-2H3,(H,23,25,26);1H3/t11-,14-;10-,12-;/m00./s1.

What are the key properties of acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide?

acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 951.53 g/mol, XLogP of 5.99, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 160995225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).