ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C33H35F3N6O5S — CID 158099820

About ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 158099820) has the molecular formula C33H35F3N6O5S and a molecular weight of 684.74 g/mol. Its IUPAC name is ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 158099820
• Molecular Formula: C33H35F3N6O5S
• Molecular Weight: 684.74 g/mol
• Exact Mass: 684.23
• IUPAC Name: ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CCOC(=O)N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(N(C)C(=O)Cc4cccc(C(F)(F)F)c4)cc3)c(NC(C)CO)n2)c1
• InChI: InChI=1S/C33H35F3N6O5S/c1-5-47-32(45)41-48(4,46)27-11-7-10-25(18-27)39-31-37-19-28(30(40-31)38-21(2)20-43)23-12-14-26(15-13-23)42(3)29(44)17-22-8-6-9-24(16-22)33(34,35)36/h6-16,18-19,21,43H,5,17,20H2,1-4H3,(H2,37,38,39,40)
• InChIKey: IFNLHOYMPWAQGR-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 146.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.74
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 158099820) is ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(N(C)C(=O)Cc4cccc(C(F)(F)F)c4)cc3)c(NC(C)CO)n2)c1.

What is the InChIKey of ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is IFNLHOYMPWAQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O5S/c1-5-47-32(45)41-48(4,46)27-11-7-10-25(18-27)39-31-37-19-28(30(40-31)38-21(2)20-43)23-12-14-26(15-13-23)42(3)29(44)17-22-8-6-9-24(16-22)33(34,35)36/h6-16,18-19,21,43H,5,17,20H2,1-4H3,(H2,37,38,39,40).

What are the key properties of ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 684.74 g/mol, XLogP of 6.52, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 158099820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).