tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C31H35F2N7O2 — CID 163381332

About tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 163381332) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 163381332
• Molecular Formula: C31H35F2N7O2
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.28
• IUPAC Name: tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: Cc1cc(C(C)C)c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc(F)c2n1
• InChI: InChI=1S/C31H35F2N7O2/c1-18(2)22-13-19(3)36-28-23(22)14-20(15-24(28)32)27-25(33)17-35-29(38-27)37-26-8-7-21(16-34-26)39-9-11-40(12-10-39)30(41)42-31(4,5)6/h7-8,13-18H,9-12H2,1-6H3,(H,34,35,37,38)
• InChIKey: DVAFUSNJYJQQPY-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 163381332) is tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is Cc1cc(C(C)C)c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc(F)c2n1.

What is the InChIKey of tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is DVAFUSNJYJQQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-18(2)22-13-19(3)36-28-23(22)14-20(15-24(28)32)27-25(33)17-35-29(38-27)37-26-8-7-21(16-34-26)39-9-11-40(12-10-39)30(41)42-31(4,5)6/h7-8,13-18H,9-12H2,1-6H3,(H,34,35,37,38).

What are the key properties of tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 575.66 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 163381332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).