(2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

C20H26BrN5O2 — CID 118484054

IUPAC(2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
SMILESCCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(Br)ccc3OC)c12
InChIInChI=1S/C20H26BrN5O2/c1-3-4-5-15(12-27)23-19-18-16(24-20(22)25-19)8-9-26(18)11-13-10-14(21)6-7-17(13)28-2/h6-10,15,27H,3-5,11-12H2,1-2H3,(H3,22,23,24,25)/t15-/m0/s1
InChIKeyNYDLZAUTLSMLCP-HNNXBMFYSA-N
MW448.37 g/mol
LogP3.80
Rot. Bonds9

About (2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

(2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (PubChem CID 118484054) has the molecular formula C20H26BrN5O2 and a molecular weight of 448.37 g/mol. Its IUPAC name is (2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
PubChem CID118484054
Molecular FormulaC20H26BrN5O2
Molecular Weight448.37 g/mol
Exact Mass447.13
IUPAC Name(2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
SMILESCCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(Br)ccc3OC)c12
InChIInChI=1S/C20H26BrN5O2/c1-3-4-5-15(12-27)23-19-18-16(24-20(22)25-19)8-9-26(18)11-13-10-14(21)6-7-17(13)28-2/h6-10,15,27H,3-5,11-12H2,1-2H3,(H3,22,23,24,25)/t15-/m0/s1
InChIKeyNYDLZAUTLSMLCP-HNNXBMFYSA-N
XLogP3.80
TPSA98.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol with MolForge

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Related Compounds

2-[[2-amino-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 118484689
2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid
CID 129073159
5-[(2-methoxy-5-methylphenyl)methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 123513951
(2S)-2-[(2-amino-7-methoxyquinazolin-4-yl)amino]hexan-1-ol;sulfane
CID 158174222
3-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol
CID 123857210
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877
(2S)-2-[(2-amino-6-methylquinazolin-4-yl)amino]hexan-1-ol
CID 71041915
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-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 118484657
1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 118484693
(2R)-2-[(2-amino-7-ethoxyquinazolin-4-yl)amino]hexan-1-ol
CID 157344193
(2S)-2-[(2-amino-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol
CID 129103735

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
The IUPAC name of (2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (CID 118484054) is (2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.
What is the SMILES notation for (2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
The canonical SMILES for (2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(Br)ccc3OC)c12.
What is the InChIKey of (2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
The InChIKey is NYDLZAUTLSMLCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26BrN5O2/c1-3-4-5-15(12-27)23-19-18-16(24-20(22)25-19)8-9-26(18)11-13-10-14(21)6-7-17(13)28-2/h6-10,15,27H,3-5,11-12H2,1-2H3,(H3,22,23,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
(2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol has a molecular weight of 448.37 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 118484054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).