tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate

C28H35FN6O5 — CID 169243286

About tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate (PubChem CID 169243286) has the molecular formula C28H35FN6O5 and a molecular weight of 554.62 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate
• PubChem CID: 169243286
• Molecular Formula: C28H35FN6O5
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.27
• IUPAC Name: tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate
• SMILES: CC(C)(O)COc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@@H]4CN(C(=O)OC(C)(C)C)CC[C@@H]4F)c3n2)cc1
• InChI: InChI=1S/C28H35FN6O5/c1-27(2,3)40-26(37)35-11-10-19(29)21(13-35)34-25-23-22(31-15-32-25)18(24(30)36)12-20(33-23)16-6-8-17(9-7-16)39-14-28(4,5)38/h6-9,12,15,19,21,38H,10-11,13-14H2,1-5H3,(H2,30,36)(H,31,32,34)/t19-,21+/m0/s1
• InChIKey: QDSAHFKCLFQQSD-PZJWPPBQSA-N
• XLogP: 3.70
• TPSA: 152.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate (CID 169243286) is tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate is CC(C)(O)COc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@@H]4CN(C(=O)OC(C)(C)C)CC[C@@H]4F)c3n2)cc1.

What is the InChIKey of tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate?

The InChIKey is QDSAHFKCLFQQSD-PZJWPPBQSA-N. The full InChI is InChI=1S/C28H35FN6O5/c1-27(2,3)40-26(37)35-11-10-19(29)21(13-35)34-25-23-22(31-15-32-25)18(24(30)36)12-20(33-23)16-6-8-17(9-7-16)39-14-28(4,5)38/h6-9,12,15,19,21,38H,10-11,13-14H2,1-5H3,(H2,30,36)(H,31,32,34)/t19-,21+/m0/s1.

What are the key properties of tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate has a molecular weight of 554.62 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[[8-carbamoyl-6-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 169243286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).