tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate

C39H45N7O3 — CID 156693156

About tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 156693156) has the molecular formula C39H45N7O3 and a molecular weight of 659.84 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 156693156
• Molecular Formula: C39H45N7O3
• Molecular Weight: 659.84 g/mol
• Exact Mass: 659.36
• IUPAC Name: tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(OC3(CN)CC3)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@]1(CC#N)Cc1ccccc1
• InChI: InChI=1S/C39H45N7O3/c1-37(2,3)49-36(47)46-23-22-45(27-38(46,19-20-40)24-28-10-5-4-6-11-28)34-31-16-21-44(33-15-9-13-29-12-7-8-14-30(29)33)25-32(31)42-35(43-34)48-39(26-41)17-18-39/h4-15H,16-19,21-27,41H2,1-3H3/t38-/m1/s1
• InChIKey: DZEWWHNVXCGHRJ-KXQOOQHDSA-N
• XLogP: 6.01
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.84
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate (CID 156693156) is tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OC3(CN)CC3)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@]1(CC#N)Cc1ccccc1.

What is the InChIKey of tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is DZEWWHNVXCGHRJ-KXQOOQHDSA-N. The full InChI is InChI=1S/C39H45N7O3/c1-37(2,3)49-36(47)46-23-22-45(27-38(46,19-20-40)24-28-10-5-4-6-11-28)34-31-16-21-44(33-15-9-13-29-12-7-8-14-30(29)33)25-32(31)42-35(43-34)48-39(26-41)17-18-39/h4-15H,16-19,21-27,41H2,1-3H3/t38-/m1/s1.

What are the key properties of tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 659.84 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 156693156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).