ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

C21H27N7O4S — CID 90693304

About ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (PubChem CID 90693304) has the molecular formula C21H27N7O4S and a molecular weight of 473.56 g/mol. Its IUPAC name is ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• PubChem CID: 90693304
• Molecular Formula: C21H27N7O4S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.18
• IUPAC Name: ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• SMILES: C=S(=O)(NC(=O)OCC)c1ccc(Nc2ncc(-c3cncn3C)c(N[C@H](C)CO)n2)cc1
• InChI: InChI=1S/C21H27N7O4S/c1-5-32-21(30)27-33(4,31)16-8-6-15(7-9-16)25-20-23-10-17(18-11-22-13-28(18)3)19(26-20)24-14(2)12-29/h6-11,13-14,29H,4-5,12H2,1-3H3,(H,27,30,31)(H2,23,24,25,26)/t14-,33?/m1/s1
• InChIKey: IIOGSVFUYAXBJI-PXYRPBPISA-N
• XLogP: 2.15
• TPSA: 143.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (CID 90693304) is ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-methylimidazol-4-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-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is C=S(=O)(NC(=O)OCC)c1ccc(Nc2ncc(-c3cncn3C)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-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The InChIKey is IIOGSVFUYAXBJI-PXYRPBPISA-N. The full InChI is InChI=1S/C21H27N7O4S/c1-5-32-21(30)27-33(4,31)16-8-6-15(7-9-16)25-20-23-10-17(18-11-22-13-28(18)3)19(26-20)24-14(2)12-29/h6-11,13-14,29H,4-5,12H2,1-3H3,(H,27,30,31)(H2,23,24,25,26)/t14-,33?/m1/s1.

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

ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate has a molecular weight of 473.56 g/mol, XLogP of 2.15, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 90693304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).