tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine

C42H55ClN14O4S2 — CID 161364211

About tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine

tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 161364211) has the molecular formula C42H55ClN14O4S2 and a molecular weight of 919.58 g/mol. Its IUPAC name is tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 161364211
• Molecular Formula: C42H55ClN14O4S2
• Molecular Weight: 919.58 g/mol
• Exact Mass: 918.37
• IUPAC Name: tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](N)C2.Cc1cc(Nc2nc(Cl)nc3ccsc23)n[nH]1.Cc1cc(Nc2nc(N[C@@H]3C[C@@H]4CC[C@@H]3N4C(=O)OC(C)(C)C)nc3ccsc23)n[nH]1
• InChI: InChI=1S/C21H27N7O2S.C11H20N2O2.C10H8ClN5S/c1-11-9-16(27-26-11)24-18-17-13(7-8-31-17)22-19(25-18)23-14-10-12-5-6-15(14)28(12)20(29)30-21(2,3)4;1-11(2,3)15-10(14)13-7-4-5-9(13)8(12)6-7;1-5-4-7(16-15-5)13-9-8-6(2-3-17-8)12-10(11)14-9/h7-9,12,14-15H,5-6,10H2,1-4H3,(H3,22,23,24,25,26,27);7-9H,4-6,12H2,1-3H3;2-4H,1H3,(H2,12,13,14,15,16)/t12-,14+,15-;7-,8+,9-;/m00./s1
• InChIKey: VPPDHXXJASNGSF-LQPUFNRPSA-N
• XLogP: 9.02
• TPSA: 230.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	919.58
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine (CID 161364211) is tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](N)C2.Cc1cc(Nc2nc(Cl)nc3ccsc23)n[nH]1.Cc1cc(Nc2nc(N[C@@H]3C[C@@H]4CC[C@@H]3N4C(=O)OC(C)(C)C)nc3ccsc23)n[nH]1.

What is the InChIKey of tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine?

The InChIKey is VPPDHXXJASNGSF-LQPUFNRPSA-N. The full InChI is InChI=1S/C21H27N7O2S.C11H20N2O2.C10H8ClN5S/c1-11-9-16(27-26-11)24-18-17-13(7-8-31-17)22-19(25-18)23-14-10-12-5-6-15(14)28(12)20(29)30-21(2,3)4;1-11(2,3)15-10(14)13-7-4-5-9(13)8(12)6-7;1-5-4-7(16-15-5)13-9-8-6(2-3-17-8)12-10(11)14-9/h7-9,12,14-15H,5-6,10H2,1-4H3,(H3,22,23,24,25,26,27);7-9H,4-6,12H2,1-3H3;2-4H,1H3,(H2,12,13,14,15,16)/t12-,14+,15-;7-,8+,9-;/m00./s1.

What are the key properties of tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine?

tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 919.58 g/mol, XLogP of 9.02, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 161364211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).