4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide

C14H19BrN4 — CID 158942774

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
SMILESBr.c1nc(N2CCC3CCCCC32)c2cc[nH]c2n1
InChIInChI=1S/C14H18N4.BrH/c1-2-4-12-10(3-1)6-8-18(12)14-11-5-7-15-13(11)16-9-17-14;/h5,7,9-10,12H,1-4,6,8H2,(H,15,16,17);1H
InChIKeyRPIVREGSMOMVHS-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.30
Rot. Bonds1

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide (PubChem CID 158942774) has the molecular formula C14H19BrN4 and a molecular weight of 323.24 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
PubChem CID158942774
Molecular FormulaC14H19BrN4
Molecular Weight323.24 g/mol
Exact Mass322.08
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
SMILESBr.c1nc(N2CCC3CCCCC32)c2cc[nH]c2n1
InChIInChI=1S/C14H18N4.BrH/c1-2-4-12-10(3-1)6-8-18(12)14-11-5-7-15-13(11)16-9-17-14;/h5,7,9-10,12H,1-4,6,8H2,(H,15,16,17);1H
InChIKeyRPIVREGSMOMVHS-UHFFFAOYSA-N
XLogP3.30
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide with MolForge

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Related Compounds

2-methyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 118133331
4-(2-methylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 67251949
[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone
CID 56967447
(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
CID 56970065
4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-8-methylquinazoline
CID 100684175
1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 139013262
(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one
CID 118906795
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 166235530
1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 18008426
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone
CID 56967143
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-[2-(benzenesulfonyl)anilino]ethanone
CID 171353227

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide (CID 158942774) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide is Br.c1nc(N2CCC3CCCCC32)c2cc[nH]c2n1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide?
The InChIKey is RPIVREGSMOMVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.BrH/c1-2-4-12-10(3-1)6-8-18(12)14-11-5-7-15-13(11)16-9-17-14;/h5,7,9-10,12H,1-4,6,8H2,(H,15,16,17);1H.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide has a molecular weight of 323.24 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide is sourced from PubChem (CID 158942774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).