[(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol

C25H35N5O2S — CID 171548699

IUPAC[(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol
SMILESCCCCCSc1nc(N)nc2ccn(Cc3ccc(CN4CCC[C@H]4CO)cc3OC)c12
InChIInChI=1S/C25H35N5O2S/c1-3-4-5-13-33-24-23-21(27-25(26)28-24)10-12-30(23)16-19-9-8-18(14-22(19)32-2)15-29-11-6-7-20(29)17-31/h8-10,12,14,20,31H,3-7,11,13,15-17H2,1-2H3,(H2,26,27,28)/t20-/m0/s1
InChIKeyVUTDFRKGZKGNLN-FQEVSTJZSA-N
MW469.66 g/mol
LogP4.31
Rot. Bonds11

About [(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 171548699) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is [(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol
PubChem CID171548699
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name[(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol
SMILESCCCCCSc1nc(N)nc2ccn(Cc3ccc(CN4CCC[C@H]4CO)cc3OC)c12
InChIInChI=1S/C25H35N5O2S/c1-3-4-5-13-33-24-23-21(27-25(26)28-24)10-12-30(23)16-19-9-8-18(14-22(19)32-2)15-29-11-6-7-20(29)17-31/h8-10,12,14,20,31H,3-7,11,13,15-17H2,1-2H3,(H2,26,27,28)/t20-/m0/s1
InChIKeyVUTDFRKGZKGNLN-FQEVSTJZSA-N
XLogP4.31
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine
CID 171548676
5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol
CID 155741383
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 118484693
[1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]piperidin-2-yl]methanol
CID 106785288
5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine
CID 175219968
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
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
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 171548680
5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155741474
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol (CID 171548699) is [(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol is CCCCCSc1nc(N)nc2ccn(Cc3ccc(CN4CCC[C@H]4CO)cc3OC)c12.
What is the InChIKey of [(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is VUTDFRKGZKGNLN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-3-4-5-13-33-24-23-21(27-25(26)28-24)10-12-30(23)16-19-9-8-18(14-22(19)32-2)15-29-11-6-7-20(29)17-31/h8-10,12,14,20,31H,3-7,11,13,15-17H2,1-2H3,(H2,26,27,28)/t20-/m0/s1.
What are the key properties of [(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 469.66 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 171548699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).