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

C18H23N5O2 — CID 171653891

IUPAC[4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol
SMILESCCCCONc1nc(N)nc2ccn(Cc3ccc(CO)cc3)c12
InChIInChI=1S/C18H23N5O2/c1-2-3-10-25-22-17-16-15(20-18(19)21-17)8-9-23(16)11-13-4-6-14(12-24)7-5-13/h4-9,24H,2-3,10-12H2,1H3,(H3,19,20,21,22)
InChIKeyOTGUQSDAITWBRO-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.70
Rot. Bonds8

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

[4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol (PubChem CID 171653891) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol
PubChem CID171653891
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol
SMILESCCCCONc1nc(N)nc2ccn(Cc3ccc(CO)cc3)c12
InChIInChI=1S/C18H23N5O2/c1-2-3-10-25-22-17-16-15(20-18(19)21-17)8-9-23(16)11-13-4-6-14(12-24)7-5-13/h4-9,24H,2-3,10-12H2,1H3,(H3,19,20,21,22)
InChIKeyOTGUQSDAITWBRO-UHFFFAOYSA-N
XLogP2.70
TPSA98.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 171654067
[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol
CID 126627800
5-[[4-(aminomethyl)phenyl]methyl]-4-N-(2-ethoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 171654202
2-[(2-amino-5-benzylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-methylpentan-1-ol
CID 123655739
3-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol
CID 123857210
5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane
CID 159015249
(2S)-2-[[2-amino-5-[(5-bromo-2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 118484054
2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid
CID 171654029
[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate
CID 142797319
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
[4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium
CID 174109488

Frequently Asked Questions

What is the IUPAC name of [4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol?
The IUPAC name of [4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol (CID 171653891) is [4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol?
The canonical SMILES for [4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol is CCCCONc1nc(N)nc2ccn(Cc3ccc(CO)cc3)c12.
What is the InChIKey of [4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol?
The InChIKey is OTGUQSDAITWBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-2-3-10-25-22-17-16-15(20-18(19)21-17)8-9-23(16)11-13-4-6-14(12-24)7-5-13/h4-9,24H,2-3,10-12H2,1H3,(H3,19,20,21,22).
What are the key properties of [4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol?
[4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol has a molecular weight of 341.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol is sourced from PubChem (CID 171653891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).