4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

C15H17N3 — CID 11665884

IUPAC4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESC1=C(c2ncnc3[nH]ccc23)C2CCCC2CC1
InChIInChI=1S/C15H17N3/c1-3-10-4-2-6-12(11(10)5-1)14-13-7-8-16-15(13)18-9-17-14/h6-11H,1-5H2,(H,16,17,18)
InChIKeyNLMWPVJBIDMWGM-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.55
Rot. Bonds1

About 4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 11665884) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID11665884
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESC1=C(c2ncnc3[nH]ccc23)C2CCCC2CC1
InChIInChI=1S/C15H17N3/c1-3-10-4-2-6-12(11(10)5-1)14-13-7-8-16-15(13)18-9-17-14/h6-11H,1-5H2,(H,16,17,18)
InChIKeyNLMWPVJBIDMWGM-UHFFFAOYSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11637434
4-(2-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11499821
ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate
CID 11702358
4-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11506874
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160618729
N-(9-bicyclo[3.3.1]nonanyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylbicyclo[3.3.1]nonan-9-amine
CID 157185831
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
CID 158942774
4-[1-(cyclopropylmethyl)-5-methyltriazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 142744353
N-(2-fluorocyclopentyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 126857850
4-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 74221294
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclopentane-1,2-diol
CID 174966126
4-[1-[1-(benzenesulfonyl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155534619

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 11665884) is 4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is C1=C(c2ncnc3[nH]ccc23)C2CCCC2CC1.
What is the InChIKey of 4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is NLMWPVJBIDMWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-3-10-4-2-6-12(11(10)5-1)14-13-7-8-16-15(13)18-9-17-14/h6-11H,1-5H2,(H,16,17,18).
What are the key properties of 4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 239.32 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 11665884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).