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

C19H20FN5O2S — CID 118911575

IUPACN-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)CC12CC2
InChIInChI=1S/C19H20FN5O2S/c1-24(18-15-6-9-21-17(15)22-12-23-18)16-10-25(11-19(16)7-8-19)28(26,27)14-4-2-13(20)3-5-14/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22,23)/t16-/m0/s1
InChIKeyUHNGDIVYWJWQCO-INIZCTEOSA-N
MW401.47 g/mol
LogP2.39
Rot. Bonds4

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

N-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118911575) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118911575
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC NameN-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)CC12CC2
InChIInChI=1S/C19H20FN5O2S/c1-24(18-15-6-9-21-17(15)22-12-23-18)16-10-25(11-19(16)7-8-19)28(26,27)14-4-2-13(20)3-5-14/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22,23)/t16-/m0/s1
InChIKeyUHNGDIVYWJWQCO-INIZCTEOSA-N
XLogP2.39
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118911575) is N-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)CC12CC2.
What is the InChIKey of N-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UHNGDIVYWJWQCO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-24(18-15-6-9-21-17(15)22-12-23-18)16-10-25(11-19(16)7-8-19)28(26,27)14-4-2-13(20)3-5-14/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22,23)/t16-/m0/s1.
What are the key properties of N-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 401.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118911575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).