2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone

C24H30N4OS — CID 123687494

IUPAC2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone
SMILESO=C(C1=CC=CCCS1)C1CCCN(c2ncnc3[nH]ccc23)CC2(CCC1)CC2
InChIInChI=1S/C24H30N4OS/c29-21(20-8-2-1-3-15-30-20)18-6-4-10-24(11-12-24)16-28(14-5-7-18)23-19-9-13-25-22(19)26-17-27-23/h1-2,8-9,13,17-18H,3-7,10-12,14-16H2,(H,25,26,27)
InChIKeyKAMLOVDVWDXWRS-UHFFFAOYSA-N
MW422.60 g/mol
LogP5.27
Rot. Bonds3

About 2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone

2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone (PubChem CID 123687494) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone.

Molecular Properties

Compound Name2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone
PubChem CID123687494
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone
SMILESO=C(C1=CC=CCCS1)C1CCCN(c2ncnc3[nH]ccc23)CC2(CCC1)CC2
InChIInChI=1S/C24H30N4OS/c29-21(20-8-2-1-3-15-30-20)18-6-4-10-24(11-12-24)16-28(14-5-7-18)23-19-9-13-25-22(19)26-17-27-23/h1-2,8-9,13,17-18H,3-7,10-12,14-16H2,(H,25,26,27)
InChIKeyKAMLOVDVWDXWRS-UHFFFAOYSA-N
XLogP5.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 155953699
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decane
CID 122559840
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
pyridin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
CID 66653851
(5S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[4.5]decane
CID 129267667
4-(2,7-diazaspiro[4.4]nonan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride
CID 141448659
N-(oxan-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 165431568
3-(4-fluorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 167793802
(4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678339
pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95556169
4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyridin-2-one
CID 66654021

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone?
The IUPAC name of 2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone (CID 123687494) is 2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone.
What is the SMILES notation for 2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone?
The canonical SMILES for 2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone is O=C(C1=CC=CCCS1)C1CCCN(c2ncnc3[nH]ccc23)CC2(CCC1)CC2.
What is the InChIKey of 2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone?
The InChIKey is KAMLOVDVWDXWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c29-21(20-8-2-1-3-15-30-20)18-6-4-10-24(11-12-24)16-28(14-5-7-18)23-19-9-13-25-22(19)26-17-27-23/h1-2,8-9,13,17-18H,3-7,10-12,14-16H2,(H,25,26,27).
What are the key properties of 2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone?
2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone has a molecular weight of 422.60 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone is sourced from PubChem (CID 123687494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).