tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C39H47N7O4 — CID 134340162

About tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134340162) has the molecular formula C39H47N7O4 and a molecular weight of 677.85 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 134340162
• Molecular Formula: C39H47N7O4
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.37
• IUPAC Name: tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: C[C@H](CN(C)C)Oc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(c1cc(Oc3ccccc3)cc3ccccc13)C2
• InChI: InChI=1S/C39H47N7O4/c1-27(24-43(5)6)48-37-41-34-26-44(35-23-31(49-30-13-8-7-9-14-30)22-28-12-10-11-15-32(28)35)19-17-33(34)36(42-37)45-20-21-46(29(25-45)16-18-40)38(47)50-39(2,3)4/h7-15,22-23,27,29H,16-17,19-21,24-26H2,1-6H3/t27-,29?/m1/s1
• InChIKey: NAHIIRKGWDTZBU-SCBLGKRXSA-N
• XLogP: 6.65
• TPSA: 107.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134340162) is tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@H](CN(C)C)Oc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(c1cc(Oc3ccccc3)cc3ccccc13)C2.

What is the InChIKey of tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is NAHIIRKGWDTZBU-SCBLGKRXSA-N. The full InChI is InChI=1S/C39H47N7O4/c1-27(24-43(5)6)48-37-41-34-26-44(35-23-31(49-30-13-8-7-9-14-30)22-28-12-10-11-15-32(28)35)19-17-33(34)36(42-37)45-20-21-46(29(25-45)16-18-40)38(47)50-39(2,3)4/h7-15,22-23,27,29H,16-17,19-21,24-26H2,1-6H3/t27-,29?/m1/s1.

What are the key properties of tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 677.85 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134340162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).