tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C38H44N6O4 — CID 140912557

About tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912557) has the molecular formula C38H44N6O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912557
• Molecular Formula: C38H44N6O4
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.34
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC(=O)[C@@H]3CC34CCCC4)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C38H44N6O4/c1-24-14-15-26-27(11-7-13-30(26)42-33(45)29-22-38(29)17-5-6-18-38)32(24)47-34-28(12-8-19-39-34)31-16-20-40-35(43-31)41-25-10-9-21-44(23-25)36(46)48-37(2,3)4/h7-8,11-16,19-20,25,29H,5-6,9-10,17-18,21-23H2,1-4H3,(H,42,45)(H,40,41,43)/t25-,29-/m0/s1
• InChIKey: KOWVZAFUAMBGCV-SVEHJYQDSA-N
• XLogP: 8.12
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912557) is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC(=O)[C@@H]3CC34CCCC4)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-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is KOWVZAFUAMBGCV-SVEHJYQDSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-24-14-15-26-27(11-7-13-30(26)42-33(45)29-22-38(29)17-5-6-18-38)32(24)47-34-28(12-8-19-39-34)31-16-20-40-35(43-31)41-25-10-9-21-44(23-25)36(46)48-37(2,3)4/h7-8,11-16,19-20,25,29H,5-6,9-10,17-18,21-23H2,1-4H3,(H,42,45)(H,40,41,43)/t25-,29-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 648.81 g/mol, XLogP of 8.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(2R)-spiro[2.4]heptane-2-carbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).