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

C21H26ClN7O3S — CID 16904668

IUPAC4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
SMILESCC(C)CNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26ClN7O3S/c1-12(2)10-24-18-15-11-25-28(19(15)27-21(26-18)33-13(3)4)8-7-23-20(30)14-5-6-16(22)17(9-14)29(31)32/h5-6,9,11-13H,7-8,10H2,1-4H3,(H,23,30)(H,24,26,27)
InChIKeyHZXIIBTVUBXVSL-UHFFFAOYSA-N
MW492.01 g/mol
LogP4.39
Rot. Bonds10

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

4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide (PubChem CID 16904668) has the molecular formula C21H26ClN7O3S and a molecular weight of 492.01 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
PubChem CID16904668
Molecular FormulaC21H26ClN7O3S
Molecular Weight492.01 g/mol
Exact Mass491.15
IUPAC Name4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
SMILESCC(C)CNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26ClN7O3S/c1-12(2)10-24-18-15-11-25-28(19(15)27-21(26-18)33-13(3)4)8-7-23-20(30)14-5-6-16(22)17(9-14)29(31)32/h5-6,9,11-13H,7-8,10H2,1-4H3,(H,23,30)(H,24,26,27)
InChIKeyHZXIIBTVUBXVSL-UHFFFAOYSA-N
XLogP4.39
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.01
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-nitro-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904368
4-chloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 16903644
4-ethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904633
3-nitro-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904362
3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904642
2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16904620
2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 16903495
2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901121
3-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904498
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-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide
CID 16904955
(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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide (CID 16904668) is 4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide is CC(C)CNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide?
The InChIKey is HZXIIBTVUBXVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O3S/c1-12(2)10-24-18-15-11-25-28(19(15)27-21(26-18)33-13(3)4)8-7-23-20(30)14-5-6-16(22)17(9-14)29(31)32/h5-6,9,11-13H,7-8,10H2,1-4H3,(H,23,30)(H,24,26,27).
What are the key properties of 4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide?
4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide has a molecular weight of 492.01 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 16904668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).