2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide

C22H30N6O2S — CID 16904384

IUPAC2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
SMILESCCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)C(C)Oc1ccccc1
InChIInChI=1S/C22H30N6O2S/c1-5-11-23-19-18-14-25-28(20(18)27-22(26-19)31-15(2)3)13-12-24-21(29)16(4)30-17-9-7-6-8-10-17/h6-10,14-16H,5,11-13H2,1-4H3,(H,24,29)(H,23,26,27)
InChIKeyMLZOLXIFGZTBKL-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.73
Rot. Bonds11

About 2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide

2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide (PubChem CID 16904384) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
PubChem CID16904384
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
SMILESCCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)C(C)Oc1ccccc1
InChIInChI=1S/C22H30N6O2S/c1-5-11-23-19-18-14-25-28(20(18)27-22(26-19)31-15(2)3)13-12-24-21(29)16(4)30-17-9-7-6-8-10-17/h6-10,14-16H,5,11-13H2,1-4H3,(H,24,29)(H,23,26,27)
InChIKeyMLZOLXIFGZTBKL-UHFFFAOYSA-N
XLogP3.73
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide
CID 16901000
2-phenoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16905118
2-ethoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904332
(Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 16904968
5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 16904424
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylpropanamide
CID 16901941
2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904310
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 16904852
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904910
3-nitro-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904362
2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904383
3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16904312

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
The IUPAC name of 2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide (CID 16904384) is 2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide.
What is the SMILES notation for 2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
The canonical SMILES for 2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide is CCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)C(C)Oc1ccccc1.
What is the InChIKey of 2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
The InChIKey is MLZOLXIFGZTBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-5-11-23-19-18-14-25-28(20(18)27-22(26-19)31-15(2)3)13-12-24-21(29)16(4)30-17-9-7-6-8-10-17/h6-10,14-16H,5,11-13H2,1-4H3,(H,24,29)(H,23,26,27).
What are the key properties of 2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide has a molecular weight of 442.59 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 16904384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).