methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C22H29N5O3 — CID 95785053

IUPACmethyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCCOc1ccccc1[C@H](CC(C)C)Nc1ncnc2c1cnn2CC(=O)OC
InChIInChI=1S/C22H29N5O3/c1-5-10-30-19-9-7-6-8-16(19)18(11-15(2)3)26-21-17-12-25-27(13-20(28)29-4)22(17)24-14-23-21/h6-9,12,14-15,18H,5,10-11,13H2,1-4H3,(H,23,24,26)/t18-/m0/s1
InChIKeyJRADJJGGCKXNJW-SFHVURJKSA-N
MW411.51 g/mol
LogP3.99
Rot. Bonds10

About methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 95785053) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID95785053
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Namemethyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCCOc1ccccc1[C@H](CC(C)C)Nc1ncnc2c1cnn2CC(=O)OC
InChIInChI=1S/C22H29N5O3/c1-5-10-30-19-9-7-6-8-16(19)18(11-15(2)3)26-21-17-12-25-27(13-20(28)29-4)22(17)24-14-23-21/h6-9,12,14-15,18H,5,10-11,13H2,1-4H3,(H,23,24,26)/t18-/m0/s1
InChIKeyJRADJJGGCKXNJW-SFHVURJKSA-N
XLogP3.99
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86964224
methyl 2-[4-[(2,2-dimethyl-1-phenylpropyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133349842
methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133438725
3-methyl-1-(2-propoxyphenyl)-N-propylbutan-1-amine
CID 104659884
N,N-dimethyl-2-[2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]phenoxy]acetamide
CID 167965895
methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133387036
methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133308021
4-amino-N-[3-methyl-1-(2-propoxyphenyl)butyl]pentanamide
CID 120563941
methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133362703
methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86777702
methyl 2-[4-[(2-methylimidazo[1,2-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 56794809
(2S)-4-methyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pentanoic acid
CID 122050233

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 95785053) is methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is CCCOc1ccccc1[C@H](CC(C)C)Nc1ncnc2c1cnn2CC(=O)OC.
What is the InChIKey of methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is JRADJJGGCKXNJW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-5-10-30-19-9-7-6-8-16(19)18(11-15(2)3)26-21-17-12-25-27(13-20(28)29-4)22(17)24-14-23-21/h6-9,12,14-15,18H,5,10-11,13H2,1-4H3,(H,23,24,26)/t18-/m0/s1.
What are the key properties of methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 411.51 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 95785053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).