tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C30H42N8O4 — CID 138638340

About tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 138638340) has the molecular formula C30H42N8O4 and a molecular weight of 578.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 138638340
• Molecular Formula: C30H42N8O4
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.33
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C[C@@H]1CC#N)C2=NC(=NC3=C2CCN(C3)C4=C(C=CN=C4)OC)OC[C@@H]5CCCN5C
• InChI: InChI=1S/C30H42N8O4/c1-30(2,3)42-29(39)38-16-15-37(18-21(38)8-11-31)27-23-10-14-36(25-17-32-12-9-26(25)40-5)19-24(23)33-28(34-27)41-20-22-7-6-13-35(22)4/h9,12,17,21-22H,6-8,10,13-16,18-20H2,1-5H3/t21-,22-/m0/s1
• InChIKey: RYPAQIREKUOAQJ-VXKWHMMOSA-N
• XLogP: 2.60
• TPSA: 120.00 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: 955

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 138638340) is tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C[C@@H]1CC#N)C2=NC(=NC3=C2CCN(C3)C4=C(C=CN=C4)OC)OC[C@@H]5CCCN5C.

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

The InChIKey is RYPAQIREKUOAQJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H42N8O4/c1-30(2,3)42-29(39)38-16-15-37(18-21(38)8-11-31)27-23-10-14-36(25-17-32-12-9-26(25)40-5)19-24(23)33-28(34-27)41-20-22-7-6-13-35(22)4/h9,12,17,21-22H,6-8,10,13-16,18-20H2,1-5H3/t21-,22-/m0/s1.

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

tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 578.70 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138638340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).