N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H20F3N5O2S — CID 118911508

IUPACN-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC12CC2
InChIInChI=1S/C20H20F3N5O2S/c1-27(18-15-6-9-24-17(15)25-12-26-18)16-10-28(11-19(16)7-8-19)31(29,30)14-4-2-13(3-5-14)20(21,22)23/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyNAZHNUFMGCGNTD-INIZCTEOSA-N
MW451.47 g/mol
LogP3.27
Rot. Bonds4

About N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118911508) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118911508
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC NameN-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC12CC2
InChIInChI=1S/C20H20F3N5O2S/c1-27(18-15-6-9-24-17(15)25-12-26-18)16-10-28(11-19(16)7-8-19)31(29,30)14-4-2-13(3-5-14)20(21,22)23/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyNAZHNUFMGCGNTD-INIZCTEOSA-N
XLogP3.27
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118911508) is N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC12CC2.
What is the InChIKey of N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NAZHNUFMGCGNTD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-27(18-15-6-9-24-17(15)25-12-26-18)16-10-28(11-19(16)7-8-19)31(29,30)14-4-2-13(3-5-14)20(21,22)23/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 451.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(7R)-5-[4-(trifluoromethyl)phenyl]sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118911508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).