cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone

C19H25N5O2S — CID 139502440

IUPACcyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)C2CN(C(=O)C3CC3)C2)C1
InChIInChI=1S/C19H25N5O2S/c1-23(18-16-4-5-20-17(16)21-11-22-18)14-6-12(7-14)10-27(26)15-8-24(9-15)19(25)13-2-3-13/h4-5,11-15H,2-3,6-10H2,1H3,(H,20,21,22)
InChIKeyNCQYOFJJNZYTTI-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.54
Rot. Bonds6

About cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone

cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone (PubChem CID 139502440) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone
PubChem CID139502440
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Namecyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)C2CN(C(=O)C3CC3)C2)C1
InChIInChI=1S/C19H25N5O2S/c1-23(18-16-4-5-20-17(16)21-11-22-18)14-6-12(7-14)10-27(26)15-8-24(9-15)19(25)13-2-3-13/h4-5,11-15H,2-3,6-10H2,1H3,(H,20,21,22)
InChIKeyNCQYOFJJNZYTTI-UHFFFAOYSA-N
XLogP1.54
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfanyl]azetidin-1-yl]methanone
CID 139502441
N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502284
1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 78137425
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
N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502685
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
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
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyliminopropan-1-one
CID 135299940
2-hydroxy-2-methyl-1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one
CID 78136862
1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2H-tetrazol-5-yl)ethanone
CID 78136863

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone (CID 139502440) is cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)C2CN(C(=O)C3CC3)C2)C1.
What is the InChIKey of cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone?
The InChIKey is NCQYOFJJNZYTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-23(18-16-4-5-20-17(16)21-11-22-18)14-6-12(7-14)10-27(26)15-8-24(9-15)19(25)13-2-3-13/h4-5,11-15H,2-3,6-10H2,1H3,(H,20,21,22).
What are the key properties of cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone?
cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone has a molecular weight of 387.51 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone is sourced from PubChem (CID 139502440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).