tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C31H35FN6O3 — CID 140912815

About tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 140912815) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 140912815
• Molecular Formula: C31H35FN6O3
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.28
• IUPAC Name: tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: Cc1c(F)c(N)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(NC(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C31H35FN6O3/c1-18-25(32)26(33)21-8-5-6-9-22(21)27(18)40-28-23(10-7-16-34-28)24-15-17-35-29(38-24)36-19-11-13-20(14-12-19)37-30(39)41-31(2,3)4/h5-10,15-17,19-20H,11-14,33H2,1-4H3,(H,37,39)(H,35,36,38)
• InChIKey: WRGIVFKQTLJGTF-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 124.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 140912815) is tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is Cc1c(F)c(N)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(NC(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is WRGIVFKQTLJGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-18-25(32)26(33)21-8-5-6-9-22(21)27(18)40-28-23(10-7-16-34-28)24-15-17-35-29(38-24)36-19-11-13-20(14-12-19)37-30(39)41-31(2,3)4/h5-10,15-17,19-20H,11-14,33H2,1-4H3,(H,37,39)(H,35,36,38).

What are the key properties of tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 558.66 g/mol, XLogP of 6.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 140912815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).