N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C17H23N5O3S — CID 118868843

IUPACN-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CC3(COC3)C2)C1
InChIInChI=1S/C17H23N5O3S/c1-21(16-14-2-3-18-15(14)19-11-20-16)13-4-12(5-13)6-26(23,24)22-7-17(8-22)9-25-10-17/h2-3,11-13H,4-10H2,1H3,(H,18,19,20)
InChIKeyXSUUNVIUYATSNU-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.83
Rot. Bonds5

About N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868843) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868843
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC NameN-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CC3(COC3)C2)C1
InChIInChI=1S/C17H23N5O3S/c1-21(16-14-2-3-18-15(14)19-11-20-16)13-4-12(5-13)6-26(23,24)22-7-17(8-22)9-25-10-17/h2-3,11-13H,4-10H2,1H3,(H,18,19,20)
InChIKeyXSUUNVIUYATSNU-UHFFFAOYSA-N
XLogP0.83
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[3-(1,3-oxazinan-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 149219841
N-[3-[(4,4-difluoropiperidin-1-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 78320045
N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502685
N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782
N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868867
(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
CID 51355382
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
CID 51354806
N-[3-[(1-cyclobutylazetidin-3-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868822
N-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methyl]cyclopropanesulfonamide
CID 118868734
N-butyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868847
N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118869013
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 75630720

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868843) is N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CC3(COC3)C2)C1.
What is the InChIKey of N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XSUUNVIUYATSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-21(16-14-2-3-18-15(14)19-11-20-16)13-4-12(5-13)6-26(23,24)22-7-17(8-22)9-25-10-17/h2-3,11-13H,4-10H2,1H3,(H,18,19,20).
What are the key properties of N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 377.47 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).