2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol

C22H32N6O2 — CID 166695331

IUPAC2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(C(C)(O)CCC)cc3OC)c12
InChIInChI=1S/C22H32N6O2/c1-5-7-11-24-20-19-17(26-21(23)27-20)13-25-28(19)14-15-8-9-16(12-18(15)30-4)22(3,29)10-6-2/h8-9,12-13,29H,5-7,10-11,14H2,1-4H3,(H3,23,24,26,27)
InChIKeyVPXGYZRQQQOQFM-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.68
Rot. Bonds10

About 2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol

2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol (PubChem CID 166695331) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol.

Molecular Properties

Compound Name2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol
PubChem CID166695331
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(C(C)(O)CCC)cc3OC)c12
InChIInChI=1S/C22H32N6O2/c1-5-7-11-24-20-19-17(26-21(23)27-20)13-25-28(19)14-15-8-9-16(12-18(15)30-4)22(3,29)10-6-2/h8-9,12-13,29H,5-7,10-11,14H2,1-4H3,(H3,23,24,26,27)
InChIKeyVPXGYZRQQQOQFM-UHFFFAOYSA-N
XLogP3.68
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol with MolForge

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Related Compounds

7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
1-[[5-(2-aminopropan-2-yl)-2-methoxyphenyl]methyl]-7-N-butylpyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 166695296
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 170158356
4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid
CID 156813200
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-(difluoromethyl)benzoic acid
CID 156813015
2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol
CID 146328531
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 165370771
methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370610
1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-N-(2-ethoxyethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328648
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-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol?
The IUPAC name of 2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol (CID 166695331) is 2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol.
What is the SMILES notation for 2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol?
The canonical SMILES for 2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol is CCCCNc1nc(N)nc2cnn(Cc3ccc(C(C)(O)CCC)cc3OC)c12.
What is the InChIKey of 2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol?
The InChIKey is VPXGYZRQQQOQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-5-7-11-24-20-19-17(26-21(23)27-20)13-25-28(19)14-15-8-9-16(12-18(15)30-4)22(3,29)10-6-2/h8-9,12-13,29H,5-7,10-11,14H2,1-4H3,(H3,23,24,26,27).
What are the key properties of 2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol?
2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol has a molecular weight of 412.54 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol is sourced from PubChem (CID 166695331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).