tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate

C32H40ClF3N6O3 — CID 159069745

About tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 159069745) has the molecular formula C32H40ClF3N6O3 and a molecular weight of 649.16 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 159069745
• Molecular Formula: C32H40ClF3N6O3
• Molecular Weight: 649.16 g/mol
• Exact Mass: 648.28
• IUPAC Name: tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc(C(F)(F)F)c(-c2cc3nc(OC(C)(C)[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1
• InChI: InChI=1S/C32H40ClF3N6O3/c1-19-10-11-22(32(34,35)36)26(37-19)20-18-24-21(17-23(20)33)27(41-13-15-42(16-14-41)29(43)45-30(2,3)4)39-28(38-24)44-31(5,6)25-9-8-12-40(25)7/h10-11,17-18,25H,8-9,12-16H2,1-7H3/t25-/m0/s1
• InChIKey: JZMLKGXFVCCXIQ-VWLOTQADSA-N
• XLogP: 6.98
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.16
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate (CID 159069745) is tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate is Cc1ccc(C(F)(F)F)c(-c2cc3nc(OC(C)(C)[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.

What is the InChIKey of tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is JZMLKGXFVCCXIQ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H40ClF3N6O3/c1-19-10-11-22(32(34,35)36)26(37-19)20-18-24-21(17-23(20)33)27(41-13-15-42(16-14-41)29(43)45-30(2,3)4)39-28(38-24)44-31(5,6)25-9-8-12-40(25)7/h10-11,17-18,25H,8-9,12-16H2,1-7H3/t25-/m0/s1.

What are the key properties of tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 649.16 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 159069745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).