[6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine

C36H37Cl3F2N10O3S2 — CID 163431265

About [6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine

[6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine (PubChem CID 163431265) has the molecular formula C36H37Cl3F2N10O3S2 and a molecular weight of 866.25 g/mol. Its IUPAC name is [6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine.

Molecular Properties

• Compound Name: [6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine
• PubChem CID: 163431265
• Molecular Formula: C36H37Cl3F2N10O3S2
• Molecular Weight: 866.25 g/mol
• Exact Mass: 864.15
• IUPAC Name: [6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine
• SMILES: C[C@H](N)c1ccccn1.C[C@H](Nc1nc(C(=O)N2CC[C@@H](F)C2)c2sc(Cl)cc2n1)c1ccccn1.F[C@@H]1CCNC1.O=C(O)c1nc(Cl)nc2cc(Cl)sc12
• InChI: InChI=1S/C18H17ClFN5OS.C7H2Cl2N2O2S.C7H10N2.C4H8FN/c1-10(12-4-2-3-6-21-12)22-18-23-13-8-14(19)27-16(13)15(24-18)17(26)25-7-5-11(20)9-25;8-3-1-2-5(14-3)4(6(12)13)11-7(9)10-2;1-6(8)7-4-2-3-5-9-7;5-4-1-2-6-3-4/h2-4,6,8,10-11H,5,7,9H2,1H3,(H,22,23,24);1H,(H,12,13);2-6H,8H2,1H3;4,6H,1-3H2/t10-,11+;;6-;4-/m0.01/s1
• InChIKey: AQRQNBSAKDURGB-TVDCNGPDSA-N
• XLogP: 8.21
• TPSA: 185.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.25
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine?

The IUPAC name of [6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine (CID 163431265) is [6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine.

What is the SMILES notation for [6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine?

The canonical SMILES for [6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine is C[C@H](N)c1ccccn1.C[C@H](Nc1nc(C(=O)N2CC[C@@H](F)C2)c2sc(Cl)cc2n1)c1ccccn1.F[C@@H]1CCNC1.O=C(O)c1nc(Cl)nc2cc(Cl)sc12.

What is the InChIKey of [6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine?

The InChIKey is AQRQNBSAKDURGB-TVDCNGPDSA-N. The full InChI is InChI=1S/C18H17ClFN5OS.C7H2Cl2N2O2S.C7H10N2.C4H8FN/c1-10(12-4-2-3-6-21-12)22-18-23-13-8-14(19)27-16(13)15(24-18)17(26)25-7-5-11(20)9-25;8-3-1-2-5(14-3)4(6(12)13)11-7(9)10-2;1-6(8)7-4-2-3-5-9-7;5-4-1-2-6-3-4/h2-4,6,8,10-11H,5,7,9H2,1H3,(H,22,23,24);1H,(H,12,13);2-6H,8H2,1H3;4,6H,1-3H2/t10-,11+;;6-;4-/m0.01/s1.

What are the key properties of [6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine?

[6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine has a molecular weight of 866.25 g/mol, XLogP of 8.21, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine is sourced from PubChem (CID 163431265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).