ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C27H34N6O4S — CID 58985770

About ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 58985770) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 58985770
• Molecular Formula: C27H34N6O4S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.24
• IUPAC Name: ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3cccc(N4CCCC4)c3)c(N[C@H](C)CO)n2)cc1
• InChI: InChI=1S/C27H34N6O4S/c1-4-37-27(35)32-38(3,36)23-12-10-21(11-13-23)30-26-28-17-24(25(31-26)29-19(2)18-34)20-8-7-9-22(16-20)33-14-5-6-15-33/h7-13,16-17,19,34H,4-6,14-15,18H2,1-3H3,(H2,28,29,30,31)/t19-,38?/m1/s1
• InChIKey: FKUWFDHJEWETKA-BPSLJCBUSA-N
• XLogP: 4.89
• TPSA: 129.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 58985770) is ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

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

The canonical SMILES for ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3cccc(N4CCCC4)c3)c(N[C@H](C)CO)n2)cc1.

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

The InChIKey is FKUWFDHJEWETKA-BPSLJCBUSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-4-37-27(35)32-38(3,36)23-12-10-21(11-13-23)30-26-28-17-24(25(31-26)29-19(2)18-34)20-8-7-9-22(16-20)33-14-5-6-15-33/h7-13,16-17,19,34H,4-6,14-15,18H2,1-3H3,(H2,28,29,30,31)/t19-,38?/m1/s1.

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

ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 538.67 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 58985770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).