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

C20H32N6OS — CID 16904310

IUPAC2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)CC1CCCC1
InChIInChI=1S/C20H32N6OS/c1-4-9-22-18-16-13-23-26(19(16)25-20(24-18)28-14(2)3)11-10-21-17(27)12-15-7-5-6-8-15/h13-15H,4-12H2,1-3H3,(H,21,27)(H,22,24,25)
InChIKeyXGYSRDWZVOWTCX-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.85
Rot. Bonds10

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

2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16904310) has the molecular formula C20H32N6OS and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16904310
Molecular FormulaC20H32N6OS
Molecular Weight404.58 g/mol
Exact Mass404.24
IUPAC Name2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)CC1CCCC1
InChIInChI=1S/C20H32N6OS/c1-4-9-22-18-16-13-23-26(19(16)25-20(24-18)28-14(2)3)11-10-21-17(27)12-15-7-5-6-8-15/h13-15H,4-12H2,1-3H3,(H,21,27)(H,22,24,25)
InChIKeyXGYSRDWZVOWTCX-UHFFFAOYSA-N
XLogP3.85
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16904310) is 2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)CC1CCCC1.
What is the InChIKey of 2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is XGYSRDWZVOWTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6OS/c1-4-9-22-18-16-13-23-26(19(16)25-20(24-18)28-14(2)3)11-10-21-17(27)12-15-7-5-6-8-15/h13-15H,4-12H2,1-3H3,(H,21,27)(H,22,24,25).
What are the key properties of 2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 404.58 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16904310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).