ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C27H32N6O4S — CID 89219809

About ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 89219809) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 89219809
• Molecular Formula: C27H32N6O4S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.22
• IUPAC Name: ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CCOC(=O)N=[S@@](C)(=O)c1ccc(Nc2ncc(C#Cc3ccc(N(C)C)cc3)c(N[C@H](C)CO)n2)cc1
• InChI: InChI=1S/C27H32N6O4S/c1-6-37-27(35)32-38(5,36)24-15-11-22(12-16-24)30-26-28-17-21(25(31-26)29-19(2)18-34)10-7-20-8-13-23(14-9-20)33(3)4/h8-9,11-17,19,34H,6,18H2,1-5H3,(H2,28,29,30,31)/t19-,38+/m1/s1
• InChIKey: GVXIYZDWRIDCGV-FMLHZHDMSA-N
• XLogP: 4.09
• TPSA: 129.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 89219809) is ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

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

The canonical SMILES for ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=[S@@](C)(=O)c1ccc(Nc2ncc(C#Cc3ccc(N(C)C)cc3)c(N[C@H](C)CO)n2)cc1.

What is the InChIKey of ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is GVXIYZDWRIDCGV-FMLHZHDMSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-6-37-27(35)32-38(5,36)24-15-11-22(12-16-24)30-26-28-17-21(25(31-26)29-19(2)18-34)10-7-20-8-13-23(14-9-20)33(3)4/h8-9,11-17,19,34H,6,18H2,1-5H3,(H2,28,29,30,31)/t19-,38+/m1/s1.

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

ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 536.66 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 89219809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).