2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine

C41H44N14S2 — CID 157494606

About 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine

2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 157494606) has the molecular formula C41H44N14S2 and a molecular weight of 797.04 g/mol. Its IUPAC name is 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 157494606
• Molecular Formula: C41H44N14S2
• Molecular Weight: 797.04 g/mol
• Exact Mass: 796.33
• IUPAC Name: 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: c1cc2nc(N3C[C@@H]4C[C@H]3CN4)nc(Nc3cc(C4CC4)[nH]n3)c2s1.c1ccc(CN2C[C@@H]3C[C@H]2CN3c2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)cc1
• InChI: InChI=1S/C24H25N7S.C17H19N7S/c1-2-4-15(5-3-1)12-30-13-18-10-17(30)14-31(18)24-25-19-8-9-32-22(19)23(27-24)26-21-11-20(28-29-21)16-6-7-16;1-2-9(1)13-6-14(23-22-13)20-16-15-12(3-4-25-15)19-17(21-16)24-8-10-5-11(24)7-18-10/h1-5,8-9,11,16-18H,6-7,10,12-14H2,(H2,25,26,27,28,29);3-4,6,9-11,18H,1-2,5,7-8H2,(H2,19,20,21,22,23)/t17-,18-;10-,11-/m00/s1
• InChIKey: BXRFXIGFWIXJFN-NBNJQPLKSA-N
• XLogP: 7.08
• TPSA: 154.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.04
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine (CID 157494606) is 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine is c1cc2nc(N3C[C@@H]4C[C@H]3CN4)nc(Nc3cc(C4CC4)[nH]n3)c2s1.c1ccc(CN2C[C@@H]3C[C@H]2CN3c2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)cc1.

What is the InChIKey of 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine?

The InChIKey is BXRFXIGFWIXJFN-NBNJQPLKSA-N. The full InChI is InChI=1S/C24H25N7S.C17H19N7S/c1-2-4-15(5-3-1)12-30-13-18-10-17(30)14-31(18)24-25-19-8-9-32-22(19)23(27-24)26-21-11-20(28-29-21)16-6-7-16;1-2-9(1)13-6-14(23-22-13)20-16-15-12(3-4-25-15)19-17(21-16)24-8-10-5-11(24)7-18-10/h1-5,8-9,11,16-18H,6-7,10,12-14H2,(H2,25,26,27,28,29);3-4,6,9-11,18H,1-2,5,7-8H2,(H2,19,20,21,22,23)/t17-,18-;10-,11-/m00/s1.

What are the key properties of 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine?

2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 797.04 g/mol, XLogP of 7.08, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 157494606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).