[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol

C20H27N5O — CID 126627800

IUPAC[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CO)ccc3C)c12
InChIInChI=1S/C20H27N5O/c1-3-4-5-9-22-19-18-17(23-20(21)24-19)8-10-25(18)12-16-11-15(13-26)7-6-14(16)2/h6-8,10-11,26H,3-5,9,12-13H2,1-2H3,(H3,21,22,23,24)
InChIKeyBBZVNHPJXJLNSF-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.46
Rot. Bonds8

About [3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol

[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol (PubChem CID 126627800) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is [3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol.

Molecular Properties

Compound Name[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol
PubChem CID126627800
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CO)ccc3C)c12
InChIInChI=1S/C20H27N5O/c1-3-4-5-9-22-19-18-17(23-20(21)24-19)8-10-25(18)12-16-11-15(13-26)7-6-14(16)2/h6-8,10-11,26H,3-5,9,12-13H2,1-2H3,(H3,21,22,23,24)
InChIKeyBBZVNHPJXJLNSF-UHFFFAOYSA-N
XLogP3.46
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate
CID 126627799
5-[(2-methoxy-5-methylphenyl)methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 123513951
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877
5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 126627786
5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 129099320
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
[4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol
CID 171653891
1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 118484693
2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid
CID 171654029
5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 118484657
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-[[2-methoxy-4-[[3-methyl-3-[1-(methylamino)cyclopropyl]azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400468

Frequently Asked Questions

What is the IUPAC name of [3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol?
The IUPAC name of [3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol (CID 126627800) is [3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol.
What is the SMILES notation for [3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol?
The canonical SMILES for [3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol is CCCCCNc1nc(N)nc2ccn(Cc3cc(CO)ccc3C)c12.
What is the InChIKey of [3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol?
The InChIKey is BBZVNHPJXJLNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-3-4-5-9-22-19-18-17(23-20(21)24-19)8-10-25(18)12-16-11-15(13-26)7-6-14(16)2/h6-8,10-11,26H,3-5,9,12-13H2,1-2H3,(H3,21,22,23,24).
What are the key properties of [3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol?
[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol has a molecular weight of 353.47 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol is sourced from PubChem (CID 126627800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).