tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate

C31H39FN6O3 — CID 122648882

About tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate

tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate (PubChem CID 122648882) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate
• PubChem CID: 122648882
• Molecular Formula: C31H39FN6O3
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.31
• IUPAC Name: tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate
• SMILES: CCC(CCNC(=O)OC(C)(C)C)c1cc(Nc2ncc3cccc(-c4ccc(F)cc4OC)c3n2)n(C(C)C)n1
• InChI: InChI=1S/C31H39FN6O3/c1-8-20(14-15-33-30(39)41-31(4,5)6)25-17-27(38(37-25)19(2)3)35-29-34-18-21-10-9-11-24(28(21)36-29)23-13-12-22(32)16-26(23)40-7/h9-13,16-20H,8,14-15H2,1-7H3,(H,33,39)(H,34,35,36)
• InChIKey: QLOMBUHRNQKAOZ-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate (CID 122648882) is tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate is CCC(CCNC(=O)OC(C)(C)C)c1cc(Nc2ncc3cccc(-c4ccc(F)cc4OC)c3n2)n(C(C)C)n1.

What is the InChIKey of tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate?

The InChIKey is QLOMBUHRNQKAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-8-20(14-15-33-30(39)41-31(4,5)6)25-17-27(38(37-25)19(2)3)35-29-34-18-21-10-9-11-24(28(21)36-29)23-13-12-22(32)16-26(23)40-7/h9-13,16-20H,8,14-15H2,1-7H3,(H,33,39)(H,34,35,36).

What are the key properties of tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate?

tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate has a molecular weight of 562.69 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate is sourced from PubChem (CID 122648882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).