(4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C17H27N5 — CID 167837599

IUPAC(4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCN1C[C@@H]2CCCN(Cc3cnc(N4CCCC4)nc3)[C@@H]2C1
InChIInChI=1S/C17H27N5/c1-20-12-15-5-4-8-22(16(15)13-20)11-14-9-18-17(19-10-14)21-6-2-3-7-21/h9-10,15-16H,2-8,11-13H2,1H3/t15-,16+/m0/s1
InChIKeyZNZSWQNDDCGYRH-JKSUJKDBSA-N
MW301.44 g/mol
LogP1.60
Rot. Bonds3

About (4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 167837599) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is (4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID167837599
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name(4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCN1C[C@@H]2CCCN(Cc3cnc(N4CCCC4)nc3)[C@@H]2C1
InChIInChI=1S/C17H27N5/c1-20-12-15-5-4-8-22(16(15)13-20)11-14-9-18-17(19-10-14)21-6-2-3-7-21/h9-10,15-16H,2-8,11-13H2,1H3/t15-,16+/m0/s1
InChIKeyZNZSWQNDDCGYRH-JKSUJKDBSA-N
XLogP1.60
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 156608413
5-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine
CID 95219231
(3R)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-ol
CID 92567647
N-[2-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-2-yl]ethyl]acetamide
CID 70744666
5-methyl-1-[(4-propan-2-ylphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 138459829
2-piperidin-1-yl-5-propylpyrimidine
CID 123831355
4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 77080425
(7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine
CID 66837618
1-(5-ethylpyrimidin-2-yl)-N-methylpiperidin-3-amine
CID 116976178
[2-(azepan-1-yl)pyrimidin-5-yl]methanamine
CID 62757844
2-[(4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
CID 97377268
N-methyl-1-(2-piperidin-1-ylpyrimidin-5-yl)methanamine
CID 62756397

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 167837599) is (4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CN1C[C@@H]2CCCN(Cc3cnc(N4CCCC4)nc3)[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is ZNZSWQNDDCGYRH-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H27N5/c1-20-12-15-5-4-8-22(16(15)13-20)11-14-9-18-17(19-10-14)21-6-2-3-7-21/h9-10,15-16H,2-8,11-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of (4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 301.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 167837599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).