N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H25F2N5O2S — CID 118868786

IUPACN-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CCC3(CC2)CC3(F)F)C1
InChIInChI=1S/C19H25F2N5O2S/c1-25(17-15-2-5-22-16(15)23-12-24-17)14-8-13(9-14)10-29(27,28)26-6-3-18(4-7-26)11-19(18,20)21/h2,5,12-14H,3-4,6-11H2,1H3,(H,22,23,24)
InChIKeyZAKXPDYMSATSNV-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.62
Rot. Bonds5

About N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868786) has the molecular formula C19H25F2N5O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868786
Molecular FormulaC19H25F2N5O2S
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC NameN-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CCC3(CC2)CC3(F)F)C1
InChIInChI=1S/C19H25F2N5O2S/c1-25(17-15-2-5-22-16(15)23-12-24-17)14-8-13(9-14)10-29(27,28)26-6-3-18(4-7-26)11-19(18,20)21/h2,5,12-14H,3-4,6-11H2,1H3,(H,22,23,24)
InChIKeyZAKXPDYMSATSNV-UHFFFAOYSA-N
XLogP2.62
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868786) is N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CCC3(CC2)CC3(F)F)C1.
What is the InChIKey of N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZAKXPDYMSATSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O2S/c1-25(17-15-2-5-22-16(15)23-12-24-17)14-8-13(9-14)10-29(27,28)26-6-3-18(4-7-26)11-19(18,20)21/h2,5,12-14H,3-4,6-11H2,1H3,(H,22,23,24).
What are the key properties of N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 425.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).