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

C17H23N5O2S — CID 139502685

IUPACN-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)N2CC3(COC3)C2)C1
InChIInChI=1S/C17H23N5O2S/c1-21(16-14-2-3-18-15(14)19-11-20-16)13-4-12(5-13)6-25(23)22-7-17(8-22)9-24-10-17/h2-3,11-13H,4-10H2,1H3,(H,18,19,20)
InChIKeyAXLLURWADSVDJF-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.17
Rot. Bonds5

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

N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139502685) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139502685
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC NameN-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)N2CC3(COC3)C2)C1
InChIInChI=1S/C17H23N5O2S/c1-21(16-14-2-3-18-15(14)19-11-20-16)13-4-12(5-13)6-25(23)22-7-17(8-22)9-24-10-17/h2-3,11-13H,4-10H2,1H3,(H,18,19,20)
InChIKeyAXLLURWADSVDJF-UHFFFAOYSA-N
XLogP1.17
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868843
N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502284
N-[3-[[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502677
N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502704
5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate
CID 135190947
cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone
CID 139502440
N-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methyl]cyclopropanesulfonamide
CID 118868734
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
N-[3-[(1-cyclobutylazetidin-3-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868822
N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)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-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 139502685) is N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)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-ylsulfinylmethyl)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-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)N2CC3(COC3)C2)C1.
What is the InChIKey of N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AXLLURWADSVDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-21(16-14-2-3-18-15(14)19-11-20-16)13-4-12(5-13)6-25(23)22-7-17(8-22)9-24-10-17/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-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 361.47 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139502685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).