tert-butyl (3S)-3-[[4-[2-[5-(2-cyclopropyl-2-oxoethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C35H38FN5O4 — CID 158773715

About tert-butyl (3S)-3-[[4-[2-[5-(2-cyclopropyl-2-oxoethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[5-(2-cyclopropyl-2-oxoethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 158773715) has the molecular formula C35H38FN5O4 and a molecular weight of 611.72 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-(2-cyclopropyl-2-oxoethyl)-6-fluoro-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-(2-cyclopropyl-2-oxoethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 158773715
• Molecular Formula: C35H38FN5O4
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.29
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-(2-cyclopropyl-2-oxoethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(CC(=O)C3CC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C35H38FN5O4/c1-21-9-12-24-25(13-14-28(36)27(24)19-30(42)22-10-11-22)31(21)44-32-26(8-5-16-37-32)29-15-17-38-33(40-29)39-23-7-6-18-41(20-23)34(43)45-35(2,3)4/h5,8-9,12-17,22-23H,6-7,10-11,18-20H2,1-4H3,(H,38,39,40)/t23-/m0/s1
• InChIKey: IQEYHPMETPZDID-QHCPKHFHSA-N
• XLogP: 7.26
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-(2-cyclopropyl-2-oxoethyl)-6-fluoro-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-(2-cyclopropyl-2-oxoethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 158773715) is tert-butyl (3S)-3-[[4-[2-[5-(2-cyclopropyl-2-oxoethyl)-6-fluoro-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-(2-cyclopropyl-2-oxoethyl)-6-fluoro-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-(2-cyclopropyl-2-oxoethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(CC(=O)C3CC3)c(F)ccc2c1Oc1ncccc1-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-(2-cyclopropyl-2-oxoethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is IQEYHPMETPZDID-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H38FN5O4/c1-21-9-12-24-25(13-14-28(36)27(24)19-30(42)22-10-11-22)31(21)44-32-26(8-5-16-37-32)29-15-17-38-33(40-29)39-23-7-6-18-41(20-23)34(43)45-35(2,3)4/h5,8-9,12-17,22-23H,6-7,10-11,18-20H2,1-4H3,(H,38,39,40)/t23-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[5-(2-cyclopropyl-2-oxoethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[5-(2-cyclopropyl-2-oxoethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 611.72 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[5-(2-cyclopropyl-2-oxoethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 158773715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).