5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine

C24H34N6OS — CID 171548676

IUPAC5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCCCCSc1nc(N)nc2ccn(Cc3ccc(CN4CCNCC4)cc3OC)c12
InChIInChI=1S/C24H34N6OS/c1-3-4-5-14-32-23-22-20(27-24(25)28-23)8-11-30(22)17-19-7-6-18(15-21(19)31-2)16-29-12-9-26-10-13-29/h6-8,11,15,26H,3-5,9-10,12-14,16-17H2,1-2H3,(H2,25,27,28)
InChIKeyIJYVTGNKXILOGF-UHFFFAOYSA-N
MW454.64 g/mol
LogP3.76
Rot. Bonds10

About 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine

5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 171548676) has the molecular formula C24H34N6OS and a molecular weight of 454.64 g/mol. Its IUPAC name is 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID171548676
Molecular FormulaC24H34N6OS
Molecular Weight454.64 g/mol
Exact Mass454.25
IUPAC Name5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCCCCSc1nc(N)nc2ccn(Cc3ccc(CN4CCNCC4)cc3OC)c12
InChIInChI=1S/C24H34N6OS/c1-3-4-5-14-32-23-22-20(27-24(25)28-23)8-11-30(22)17-19-7-6-18(15-21(19)31-2)16-29-12-9-26-10-13-29/h6-8,11,15,26H,3-5,9-10,12-14,16-17H2,1-2H3,(H2,25,27,28)
InChIKeyIJYVTGNKXILOGF-UHFFFAOYSA-N
XLogP3.76
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
CID 171548688
[(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol
CID 171548699
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400424
5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine
CID 175219968
5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol
CID 155741383
4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one
CID 129073209
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877
5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155741484
5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 129099320
1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane
CID 145302023
N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide
CID 171654200

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine (CID 171548676) is 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine is CCCCCSc1nc(N)nc2ccn(Cc3ccc(CN4CCNCC4)cc3OC)c12.
What is the InChIKey of 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is IJYVTGNKXILOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6OS/c1-3-4-5-14-32-23-22-20(27-24(25)28-23)8-11-30(22)17-19-7-6-18(15-21(19)31-2)16-29-12-9-26-10-13-29/h6-8,11,15,26H,3-5,9-10,12-14,16-17H2,1-2H3,(H2,25,27,28).
What are the key properties of 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine?
5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 454.64 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 171548676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).