1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate

C₄₂H₅₁N₉O₃S₂ — CID 163619992

About 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate

1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 163619992) has the molecular formula C₄₂H₅₁N₉O₃S₂ and a molecular weight of 794.06 g/mol. Its IUPAC name is 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
• PubChem CID: 163619992
• Molecular Formula: C₄₂H₅₁N₉O₃S₂
• Molecular Weight: 794.06 g/mol
• Exact Mass: 793.36
• IUPAC Name: 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
• SMILES: CC1(C)CCCC1.COC(=O)c1nc(N[C@@H](C)c2cccnc2)nc2ccsc12.C[C@H](Nc1nc(C(=O)N2CCC(C)(C)C2)c2sccc2n1)c1cccnc1
• InChI: InChI=1S/C20H23N5OS.C15H14N4O2S.C7H14/c1-13(14-5-4-8-21-11-14)22-19-23-15-6-10-27-17(15)16(24-19)18(26)25-9-7-20(2,3)12-25;1-9(10-4-3-6-16-8-10)17-15-18-11-5-7-22-13(11)12(19-15)14(20)21-2;1-7(2)5-3-4-6-7/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,22,23,24);3-9H,1-2H3,(H,17,18,19);3-6H2,1-2H3/t13-;9-;/m00./s1
• InChIKey: HNGIRJIDKYEYJY-BUFFXOTCSA-N
• XLogP: 9.76
• TPSA: 148.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.06
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?

The IUPAC name of 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate (CID 163619992) is 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate.

What is the SMILES notation for 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?

The canonical SMILES for 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate is CC1(C)CCCC1.COC(=O)c1nc(N[C@@H](C)c2cccnc2)nc2ccsc12.C[C@H](Nc1nc(C(=O)N2CCC(C)(C)C2)c2sccc2n1)c1cccnc1.

What is the InChIKey of 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?

The InChIKey is HNGIRJIDKYEYJY-BUFFXOTCSA-N. The full InChI is InChI=1S/C20H23N5OS.C15H14N4O2S.C7H14/c1-13(14-5-4-8-21-11-14)22-19-23-15-6-10-27-17(15)16(24-19)18(26)25-9-7-20(2,3)12-25;1-9(10-4-3-6-16-8-10)17-15-18-11-5-7-22-13(11)12(19-15)14(20)21-2;1-7(2)5-3-4-6-7/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,22,23,24);3-9H,1-2H3,(H,17,18,19);3-6H2,1-2H3/t13-;9-;/m00./s1.

What are the key properties of 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?

1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 794.06 g/mol, XLogP of 9.76, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 163619992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163619992 — identifiers, structure, computed properties (public domain)

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