tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate

C36H43N7O4 — CID 175575387

About tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate (PubChem CID 175575387) has the molecular formula C36H43N7O4 and a molecular weight of 637.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate
• PubChem CID: 175575387
• Molecular Formula: C36H43N7O4
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.34
• IUPAC Name: tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(N(C)C(=O)OC(C)(C)C)CC3)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C36H43N7O4/c1-6-31(44)43-21-20-42(22-26(43)14-18-37)32-28-15-19-41(30-13-9-11-25-10-7-8-12-27(25)30)23-29(28)38-33(39-32)46-24-36(16-17-36)40(5)34(45)47-35(2,3)4/h6-13,26H,1,14-17,19-24H2,2-5H3/t26-/m0/s1
• InChIKey: NEBOUVBLDZWQQQ-SANMLTNESA-N
• XLogP: 5.09
• TPSA: 115.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate (CID 175575387) is tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate is C=CC(=O)N1CCN(c2nc(OCC3(N(C)C(=O)OC(C)(C)C)CC3)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.

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

The InChIKey is NEBOUVBLDZWQQQ-SANMLTNESA-N. The full InChI is InChI=1S/C36H43N7O4/c1-6-31(44)43-21-20-42(22-26(43)14-18-37)32-28-15-19-41(30-13-9-11-25-10-7-8-12-27(25)30)23-29(28)38-33(39-32)46-24-36(16-17-36)40(5)34(45)47-35(2,3)4/h6-13,26H,1,14-17,19-24H2,2-5H3/t26-/m0/s1.

What are the key properties of tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate has a molecular weight of 637.79 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 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)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate is sourced from PubChem (CID 175575387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).