tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate

C33H40ClFN8O2 — CID 122602067

About tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122602067) has the molecular formula C33H40ClFN8O2 and a molecular weight of 635.19 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 122602067
• Molecular Formula: C33H40ClFN8O2
• Molecular Weight: 635.19 g/mol
• Exact Mass: 634.29
• IUPAC Name: tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NC3CCN(C4CC4)CC3)nc2c1F
• InChI: InChI=1S/C33H40ClFN8O2/c1-19-5-8-25-23(18-36-40-25)26(19)27-24(34)17-22-29(28(27)35)38-31(37-20-9-11-41(12-10-20)21-6-7-21)39-30(22)42-13-15-43(16-14-42)32(44)45-33(2,3)4/h5,8,17-18,20-21H,6-7,9-16H2,1-4H3,(H,36,40)(H,37,38,39)
• InChIKey: FBSOLZUBRQIRHI-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.19
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 122602067) is tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NC3CCN(C4CC4)CC3)nc2c1F.

What is the InChIKey of tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is FBSOLZUBRQIRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClFN8O2/c1-19-5-8-25-23(18-36-40-25)26(19)27-24(34)17-22-29(28(27)35)38-31(37-20-9-11-41(12-10-20)21-6-7-21)39-30(22)42-13-15-43(16-14-42)32(44)45-33(2,3)4/h5,8,17-18,20-21H,6-7,9-16H2,1-4H3,(H,36,40)(H,37,38,39).

What are the key properties of tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 635.19 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122602067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).