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

C30H43FN6O3 — CID 134340414

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

tert-butyl 4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134340414) has the molecular formula C30H43FN6O3 and a molecular weight of 554.71 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-fluoro-2,6-dimethylphenyl)-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 4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 134340414
• Molecular Formula: C30H43FN6O3
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.34
• IUPAC Name: tert-butyl 4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc(F)c(C)c1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C30H43FN6O3/c1-20-9-10-24(31)21(2)26(20)37-13-11-23-25(18-37)32-28(39-19-22-8-7-12-34(22)6)33-27(23)35-14-16-36(17-15-35)29(38)40-30(3,4)5/h9-10,22H,7-8,11-19H2,1-6H3/t22-/m0/s1
• InChIKey: ANCYBJIXSVETDG-QFIPXVFZSA-N
• XLogP: 4.33
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(3-fluoro-2,6-dimethylphenyl)-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 4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134340414) is tert-butyl 4-[7-(3-fluoro-2,6-dimethylphenyl)-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 4-[7-(3-fluoro-2,6-dimethylphenyl)-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 4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1ccc(F)c(C)c1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)CC2)C1.

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

The InChIKey is ANCYBJIXSVETDG-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H43FN6O3/c1-20-9-10-24(31)21(2)26(20)37-13-11-23-25(18-37)32-28(39-19-22-8-7-12-34(22)6)33-27(23)35-14-16-36(17-15-35)29(38)40-30(3,4)5/h9-10,22H,7-8,11-19H2,1-6H3/t22-/m0/s1.

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

tert-butyl 4-[7-(3-fluoro-2,6-dimethylphenyl)-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 554.71 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(3-fluoro-2,6-dimethylphenyl)-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 134340414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).