Tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate

C₃₄H₄₃N₇O₃ — CID 155727094

About Tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate

Tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate (PubChem CID 155727094) has the molecular formula C₃₄H₄₃N₇O₃ and a molecular weight of 597.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate
• PubChem CID: 155727094
• Molecular Formula: C₃₄H₄₃N₇O₃
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.34
• IUPAC Name: tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OCC5(N(C)C(=O)OC(C)(C)C)CC5)nc4N4CCN[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C34H43N7O3/c1-23-8-6-9-24-10-7-11-28(29(23)24)40-18-13-26-27(21-40)37-31(38-30(26)41-19-17-36-25(20-41)12-16-35)43-22-34(14-15-34)39(5)32(42)44-33(2,3)4/h6-11,25,36H,12-15,17-22H2,1-5H3/t25-/m0/s1
• InChIKey: JBSFVCIYKFVWGA-VWLOTQADSA-N
• XLogP: 4.97
• TPSA: 106.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate?

The IUPAC name of Tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate (CID 155727094) is tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate.

What is the SMILES notation for Tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate?

The canonical SMILES for Tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate is Cc1cccc2cccc(N3CCc4c(nc(OCC5(N(C)C(=O)OC(C)(C)C)CC5)nc4N4CCN[C@@H](CC#N)C4)C3)c12.

What is the InChIKey of Tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate?

The InChIKey is JBSFVCIYKFVWGA-VWLOTQADSA-N. The full InChI is InChI=1S/C34H43N7O3/c1-23-8-6-9-24-10-7-11-28(29(23)24)40-18-13-26-27(21-40)37-31(38-30(26)41-19-17-36-25(20-41)12-16-35)43-22-34(14-15-34)39(5)32(42)44-33(2,3)4/h6-11,25,36H,12-15,17-22H2,1-5H3/t25-/m0/s1.

What are the key properties of Tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate?

Tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate has a molecular weight of 597.76 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate is sourced from PubChem (CID 155727094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155727094 — identifiers, structure, computed properties (public domain)

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