tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C48H54F7N7O5S — CID 175090533

About tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 175090533) has the molecular formula C48H54F7N7O5S and a molecular weight of 974.06 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 175090533
• Molecular Formula: C48H54F7N7O5S
• Molecular Weight: 974.06 g/mol
• Exact Mass: 973.38
• IUPAC Name: tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(SC(F)(F)F)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5C)nc(OC[C@@H]5CCCN5C)nc4c3F)n2)cc1
• InChI: InChI=1S/C48H54F7N7O5S/c1-28-22-37(61(25-30-11-15-33(64-7)16-12-30)26-31-13-17-34(65-8)18-14-31)56-42(39(28)47(50,51)52)38-36(68-48(53,54)55)23-35-41(40(38)49)57-44(66-27-32-10-9-19-59(32)6)58-43(35)62-21-20-60(24-29(62)2)45(63)67-46(3,4)5/h11-18,22-23,29,32H,9-10,19-21,24-27H2,1-8H3/t29?,32-/m0/s1
• InChIKey: KRAWWHHCVCKUJL-VQSVVBPOSA-N
• XLogP: 10.91
• TPSA: 105.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.06
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 175090533) is tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(SC(F)(F)F)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5C)nc(OC[C@@H]5CCCN5C)nc4c3F)n2)cc1.

What is the InChIKey of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is KRAWWHHCVCKUJL-VQSVVBPOSA-N. The full InChI is InChI=1S/C48H54F7N7O5S/c1-28-22-37(61(25-30-11-15-33(64-7)16-12-30)26-31-13-17-34(65-8)18-14-31)56-42(39(28)47(50,51)52)38-36(68-48(53,54)55)23-35-41(40(38)49)57-44(66-27-32-10-9-19-59(32)6)58-43(35)62-21-20-60(24-29(62)2)45(63)67-46(3,4)5/h11-18,22-23,29,32H,9-10,19-21,24-27H2,1-8H3/t29?,32-/m0/s1.

What are the key properties of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 974.06 g/mol, XLogP of 10.91, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175090533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).