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

C31H42FN7O4 — CID 140851609

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

tert-butyl 4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 140851609) has the molecular formula C31H42FN7O4 and a molecular weight of 595.72 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 140851609
• Molecular Formula: C31H42FN7O4
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.33
• IUPAC Name: tert-butyl 4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(F)c2OC)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42FN7O4/c1-31(2,3)43-30(40)39-16-15-38(18-22(39)17-33-4)28-23-12-14-37(26-11-7-10-24(32)27(26)41-6)19-25(23)34-29(35-28)42-20-21-9-8-13-36(21)5/h7,10-11,21-22H,8-9,12-20H2,1-3,5-6H3/t21-,22?/m0/s1
• InChIKey: ZTFMQCJDRHPGAD-HMTLIYDFSA-N
• XLogP: 4.00
• TPSA: 87.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 140851609) is tert-butyl 4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(F)c2OC)C3)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is ZTFMQCJDRHPGAD-HMTLIYDFSA-N. The full InChI is InChI=1S/C31H42FN7O4/c1-31(2,3)43-30(40)39-16-15-38(18-22(39)17-33-4)28-23-12-14-37(26-11-7-10-24(32)27(26)41-6)19-25(23)34-29(35-28)42-20-21-9-8-13-36(21)5/h7,10-11,21-22H,8-9,12-20H2,1-3,5-6H3/t21-,22?/m0/s1.

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

tert-butyl 4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 595.72 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 140851609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).