cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone

C17H21N5O — CID 118911553

IUPACcyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)C2CC2)CC12CC2
InChIInChI=1S/C17H21N5O/c1-21(15-12-4-7-18-14(12)19-10-20-15)13-8-22(9-17(13)5-6-17)16(23)11-2-3-11/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3,(H,18,19,20)/t13-/m0/s1
InChIKeyBWPLYMKALPDBAA-ZDUSSCGKSA-N
MW311.39 g/mol
LogP1.80
Rot. Bonds3

About cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone

cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone (PubChem CID 118911553) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone
PubChem CID118911553
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Namecyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)C2CC2)CC12CC2
InChIInChI=1S/C17H21N5O/c1-21(15-12-4-7-18-14(12)19-10-20-15)13-8-22(9-17(13)5-6-17)16(23)11-2-3-11/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3,(H,18,19,20)/t13-/m0/s1
InChIKeyBWPLYMKALPDBAA-ZDUSSCGKSA-N
XLogP1.80
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone?
The IUPAC name of cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone (CID 118911553) is cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone.
What is the SMILES notation for cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone?
The canonical SMILES for cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone is CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)C2CC2)CC12CC2.
What is the InChIKey of cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone?
The InChIKey is BWPLYMKALPDBAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O/c1-21(15-12-4-7-18-14(12)19-10-20-15)13-8-22(9-17(13)5-6-17)16(23)11-2-3-11/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3,(H,18,19,20)/t13-/m0/s1.
What are the key properties of cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone?
cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone has a molecular weight of 311.39 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone is sourced from PubChem (CID 118911553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).