tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C35H38FN7O3 — CID 147670319

About tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 147670319) has the molecular formula C35H38FN7O3 and a molecular weight of 623.73 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 147670319
• Molecular Formula: C35H38FN7O3
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.30
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(Cc3nn(C)cc3F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C35H38FN7O3/c1-22-13-14-25-23(19-30-28(36)21-42(5)41-30)9-6-11-26(25)31(22)45-32-27(12-7-16-37-32)29-15-17-38-33(40-29)39-24-10-8-18-43(20-24)34(44)46-35(2,3)4/h6-7,9,11-17,21,24H,8,10,18-20H2,1-5H3,(H,38,39,40)/t24-/m0/s1
• InChIKey: GNCJTYNIINQCLL-DEOSSOPVSA-N
• XLogP: 7.07
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 147670319) is tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(Cc3nn(C)cc3F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is GNCJTYNIINQCLL-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H38FN7O3/c1-22-13-14-25-23(19-30-28(36)21-42(5)41-30)9-6-11-26(25)31(22)45-32-27(12-7-16-37-32)29-15-17-38-33(40-29)39-24-10-8-18-43(20-24)34(44)46-35(2,3)4/h6-7,9,11-17,21,24H,8,10,18-20H2,1-5H3,(H,38,39,40)/t24-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 623.73 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[5-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 147670319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).