1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C15H19ClN4 — CID 18008432

IUPAC1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClc1c[nH]c2ncnc(N3CCCC4CCCCC43)c12
InChIInChI=1S/C15H19ClN4/c16-11-8-17-14-13(11)15(19-9-18-14)20-7-3-5-10-4-1-2-6-12(10)20/h8-10,12H,1-7H2,(H,17,18,19)
InChIKeyNUPWQTAPUBVIPU-UHFFFAOYSA-N
MW290.80 g/mol
LogP3.77
Rot. Bonds1

About 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 18008432) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID18008432
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClc1c[nH]c2ncnc(N3CCCC4CCCCC43)c12
InChIInChI=1S/C15H19ClN4/c16-11-8-17-14-13(11)15(19-9-18-14)20-7-3-5-10-4-1-2-6-12(10)20/h8-10,12H,1-7H2,(H,17,18,19)
InChIKeyNUPWQTAPUBVIPU-UHFFFAOYSA-N
XLogP3.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

4-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyrimidin-5-amine
CID 63021701
1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 137408213
4-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyrimidine-5-carbaldehyde
CID 66366920
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
CID 158942774
(4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 129413710
4-(2-cyclopentylpyrrolidin-1-yl)pyrimidin-5-amine
CID 79916235
1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 63729949
1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 18008426
[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methoxypyrimidin-4-yl]hydrazine
CID 102729224
[6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-methylpyrimidin-4-yl]hydrazine
CID 80930838
1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one
CID 177243030
(4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 129367185

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 18008432) is 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Clc1c[nH]c2ncnc(N3CCCC4CCCCC43)c12.
What is the InChIKey of 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is NUPWQTAPUBVIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c16-11-8-17-14-13(11)15(19-9-18-14)20-7-3-5-10-4-1-2-6-12(10)20/h8-10,12H,1-7H2,(H,17,18,19).
What are the key properties of 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 290.80 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 18008432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).