ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

C22H27N5O4S2 — CID 91475129

About ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (PubChem CID 91475129) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• PubChem CID: 91475129
• Molecular Formula: C22H27N5O4S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.15
• IUPAC Name: ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• SMILES: C=S(=O)(NC(=O)OCC)c1ccc(Nc2ncc(-c3cc(C)cs3)c(N[C@H](C)CO)n2)cc1
• InChI: InChI=1S/C22H27N5O4S2/c1-5-31-22(29)27-33(4,30)17-8-6-16(7-9-17)25-21-23-11-18(19-10-14(2)13-32-19)20(26-21)24-15(3)12-28/h6-11,13,15,28H,4-5,12H2,1-3H3,(H,27,29,30)(H2,23,24,25,26)/t15-,33?/m1/s1
• InChIKey: LXZWHGRCTOMFKO-FJNJALAMSA-N
• XLogP: 3.79
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The IUPAC name of ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (CID 91475129) is ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

What is the SMILES notation for ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The canonical SMILES for ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is C=S(=O)(NC(=O)OCC)c1ccc(Nc2ncc(-c3cc(C)cs3)c(N[C@H](C)CO)n2)cc1.

What is the InChIKey of ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The InChIKey is LXZWHGRCTOMFKO-FJNJALAMSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-5-31-22(29)27-33(4,30)17-8-6-16(7-9-17)25-21-23-11-18(19-10-14(2)13-32-19)20(26-21)24-15(3)12-28/h6-11,13,15,28H,4-5,12H2,1-3H3,(H,27,29,30)(H2,23,24,25,26)/t15-,33?/m1/s1.

What are the key properties of ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate has a molecular weight of 489.62 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 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-(4-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 91475129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).