2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol

C24H29N7O2 — CID 146328531

IUPAC2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(Oc4ccc(C(C)(C)O)cc4)nc3)c12
InChIInChI=1S/C24H29N7O2/c1-4-5-12-26-22-21-19(29-23(25)30-22)14-28-31(21)15-16-6-11-20(27-13-16)33-18-9-7-17(8-10-18)24(2,3)32/h6-11,13-14,32H,4-5,12,15H2,1-3H3,(H3,25,26,29,30)
InChIKeyQXHOMYUJFZTOCK-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.08
Rot. Bonds9

About 2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol

2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol (PubChem CID 146328531) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol
PubChem CID146328531
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(Oc4ccc(C(C)(C)O)cc4)nc3)c12
InChIInChI=1S/C24H29N7O2/c1-4-5-12-26-22-21-19(29-23(25)30-22)14-28-31(21)15-16-6-11-20(27-13-16)33-18-9-7-17(8-10-18)24(2,3)32/h6-11,13-14,32H,4-5,12,15H2,1-3H3,(H3,25,26,29,30)
InChIKeyQXHOMYUJFZTOCK-UHFFFAOYSA-N
XLogP4.08
TPSA124.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol
CID 166695331
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
CID 169192938
4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid
CID 156813015
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol
CID 156812764
[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 170158356
2-amino-4-(butylamino)-6-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
CID 169192924
5-[2-[6-(4-tert-butylphenoxy)-3-pyridinyl]ethyl]pyrimidin-2-amine
CID 164991107
7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156813378
1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone
CID 165370799
N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 163677023

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol (CID 146328531) is 2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol is CCCCNc1nc(N)nc2cnn(Cc3ccc(Oc4ccc(C(C)(C)O)cc4)nc3)c12.
What is the InChIKey of 2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol?
The InChIKey is QXHOMYUJFZTOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-4-5-12-26-22-21-19(29-23(25)30-22)14-28-31(21)15-16-6-11-20(27-13-16)33-18-9-7-17(8-10-18)24(2,3)32/h6-11,13-14,32H,4-5,12,15H2,1-3H3,(H3,25,26,29,30).
What are the key properties of 2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol?
2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol has a molecular weight of 447.54 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol is sourced from PubChem (CID 146328531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).