tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C33H38F2N6O4 — CID 135327311

About tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327311) has the molecular formula C33H38F2N6O4 and a molecular weight of 620.70 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327311
• Molecular Formula: C33H38F2N6O4
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.29
• IUPAC Name: tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NCC(O)C(F)F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C33H38F2N6O4/c1-20-12-13-22-23(9-5-11-25(22)38-18-27(42)29(34)35)28(20)44-30-24(10-6-15-36-30)26-14-16-37-31(40-26)39-21-8-7-17-41(19-21)32(43)45-33(2,3)4/h5-6,9-16,21,27,29,38,42H,7-8,17-19H2,1-4H3,(H,37,39,40)
• InChIKey: YNTTZKFOQLYWGZ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327311) is tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NCC(O)C(F)F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is YNTTZKFOQLYWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O4/c1-20-12-13-22-23(9-5-11-25(22)38-18-27(42)29(34)35)28(20)44-30-24(10-6-15-36-30)26-14-16-37-31(40-26)39-21-8-7-17-41(19-21)32(43)45-33(2,3)4/h5-6,9-16,21,27,29,38,42H,7-8,17-19H2,1-4H3,(H,37,39,40).

What are the key properties of tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 620.70 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).