(4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C20H25N5 — CID 133115987

IUPAC(4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESc1cc(-c2nc3c(c(N4CC[C@H]5CCCC[C@H]5C4)n2)CNC3)ccn1
InChIInChI=1S/C20H25N5/c1-2-4-16-13-25(10-7-14(16)3-1)20-17-11-22-12-18(17)23-19(24-20)15-5-8-21-9-6-15/h5-6,8-9,14,16,22H,1-4,7,10-13H2/t14-,16+/m1/s1
InChIKeyOVEQEUMBKZTNMO-ZBFHGGJFSA-N
MW335.45 g/mol
LogP3.16
Rot. Bonds2

About (4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 133115987) has the molecular formula C20H25N5 and a molecular weight of 335.45 g/mol. Its IUPAC name is (4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID133115987
Molecular FormulaC20H25N5
Molecular Weight335.45 g/mol
Exact Mass335.21
IUPAC Name(4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESc1cc(-c2nc3c(c(N4CC[C@H]5CCCC[C@H]5C4)n2)CNC3)ccn1
InChIInChI=1S/C20H25N5/c1-2-4-16-13-25(10-7-14(16)3-1)20-17-11-22-12-18(17)23-19(24-20)15-5-8-21-9-6-15/h5-6,8-9,14,16,22H,1-4,7,10-13H2/t14-,16+/m1/s1
InChIKeyOVEQEUMBKZTNMO-ZBFHGGJFSA-N
XLogP3.16
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 95727036
4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56885686
4-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 95710949
1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 56896923
(9aS)-2-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 100897294
(3S)-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 95207884
(3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide
CID 95896366
4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 95723333
2-phenyl-4-piperidin-1-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 3654198
4-(4-ethylsulfonylpiperazin-1-yl)-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56905290
1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
CID 56884023
4-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)thiomorpholine
CID 53192919

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 133115987) is (4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is c1cc(-c2nc3c(c(N4CC[C@H]5CCCC[C@H]5C4)n2)CNC3)ccn1.
What is the InChIKey of (4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is OVEQEUMBKZTNMO-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H25N5/c1-2-4-16-13-25(10-7-14(16)3-1)20-17-11-22-12-18(17)23-19(24-20)15-5-8-21-9-6-15/h5-6,8-9,14,16,22H,1-4,7,10-13H2/t14-,16+/m1/s1.
What are the key properties of (4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 335.45 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 133115987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).