[(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate

C20H21ClF3N5O4S — CID 150045212

About [(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate

[(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 150045212) has the molecular formula C20H21ClF3N5O4S and a molecular weight of 519.93 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

• Compound Name: [(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate
• PubChem CID: 150045212
• Molecular Formula: C20H21ClF3N5O4S
• Molecular Weight: 519.93 g/mol
• Exact Mass: 519.10
• IUPAC Name: [(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate
• SMILES: CNS(=O)(=O)O[C@H]1C[C@H](n2ccc3c(NCc4ccc(Cl)cc4C(F)(F)F)ncnc32)C[C@@H]1O
• InChI: InChI=1S/C20H21ClF3N5O4S/c1-25-34(31,32)33-17-8-13(7-16(17)30)29-5-4-14-18(27-10-28-19(14)29)26-9-11-2-3-12(21)6-15(11)20(22,23)24/h2-6,10,13,16-17,25,30H,7-9H2,1H3,(H,26,27,28)/t13-,16+,17+/m1/s1
• InChIKey: DKDDAUMHQLXUDX-COXVUDFISA-N
• XLogP: 3.26
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.93
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate?

The IUPAC name of [(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate (CID 150045212) is [(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate.

What is the SMILES notation for [(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate?

The canonical SMILES for [(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@H]1C[C@H](n2ccc3c(NCc4ccc(Cl)cc4C(F)(F)F)ncnc32)C[C@@H]1O.

What is the InChIKey of [(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate?

The InChIKey is DKDDAUMHQLXUDX-COXVUDFISA-N. The full InChI is InChI=1S/C20H21ClF3N5O4S/c1-25-34(31,32)33-17-8-13(7-16(17)30)29-5-4-14-18(27-10-28-19(14)29)26-9-11-2-3-12(21)6-15(11)20(22,23)24/h2-6,10,13,16-17,25,30H,7-9H2,1H3,(H,26,27,28)/t13-,16+,17+/m1/s1.

What are the key properties of [(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate?

[(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 519.93 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R)-4-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 150045212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).