2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide

C17H27ClN6OS — CID 16904620

IUPAC2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
SMILESCC(C)CNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)C(C)Cl
InChIInChI=1S/C17H27ClN6OS/c1-10(2)8-20-14-13-9-21-24(7-6-19-16(25)12(5)18)15(13)23-17(22-14)26-11(3)4/h9-12H,6-8H2,1-5H3,(H,19,25)(H,20,22,23)
InChIKeyDYHJYZYRYWFFSB-UHFFFAOYSA-N
MW398.96 g/mol
LogP3.14
Rot. Bonds9

About 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide

2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide (PubChem CID 16904620) has the molecular formula C17H27ClN6OS and a molecular weight of 398.96 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
PubChem CID16904620
Molecular FormulaC17H27ClN6OS
Molecular Weight398.96 g/mol
Exact Mass398.17
IUPAC Name2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
SMILESCC(C)CNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)C(C)Cl
InChIInChI=1S/C17H27ClN6OS/c1-10(2)8-20-14-13-9-21-24(7-6-19-16(25)12(5)18)15(13)23-17(22-14)26-11(3)4/h9-12H,6-8H2,1-5H3,(H,19,25)(H,20,22,23)
InChIKeyDYHJYZYRYWFFSB-UHFFFAOYSA-N
XLogP3.14
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 16904601
N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide
CID 16904712
N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901061
3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904642
4-ethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904633
2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904687
4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 16904668
(Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 16904730
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 16902243
4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901089
4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901092
3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16904768

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
The IUPAC name of 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide (CID 16904620) is 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
The canonical SMILES for 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide is CC(C)CNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
The InChIKey is DYHJYZYRYWFFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN6OS/c1-10(2)8-20-14-13-9-21-24(7-6-19-16(25)12(5)18)15(13)23-17(22-14)26-11(3)4/h9-12H,6-8H2,1-5H3,(H,19,25)(H,20,22,23).
What are the key properties of 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide has a molecular weight of 398.96 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 16904620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).