2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide

C21H26ClN7O3S — CID 16903495

IUPAC2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
SMILESCCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2n1
InChIInChI=1S/C21H26ClN7O3S/c1-4-9-33-21-26-18(24-11-13(2)3)16-12-25-28(19(16)27-21)8-7-23-20(30)15-10-14(29(31)32)5-6-17(15)22/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H,23,30)(H,24,26,27)
InChIKeyGMCCVMWGFLLPKN-UHFFFAOYSA-N
MW492.01 g/mol
LogP4.39
Rot. Bonds11

About 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide

2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide (PubChem CID 16903495) has the molecular formula C21H26ClN7O3S and a molecular weight of 492.01 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
PubChem CID16903495
Molecular FormulaC21H26ClN7O3S
Molecular Weight492.01 g/mol
Exact Mass491.15
IUPAC Name2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
SMILESCCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2n1
InChIInChI=1S/C21H26ClN7O3S/c1-4-9-33-21-26-18(24-11-13(2)3)16-12-25-28(19(16)27-21)8-7-23-20(30)15-10-14(29(31)32)5-6-17(15)22/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H,23,30)(H,24,26,27)
InChIKeyGMCCVMWGFLLPKN-UHFFFAOYSA-N
XLogP4.39
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
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

2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903472
2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901121
2-bromo-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903478
5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903187
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
CID 16902304
4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 16904668
2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903232
4-chloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 16903644
(Z)-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 16902371
N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 16903500
2,4-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903632
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
CID 16902373

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide (CID 16903495) is 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide is CCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2n1.
What is the InChIKey of 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide?
The InChIKey is GMCCVMWGFLLPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O3S/c1-4-9-33-21-26-18(24-11-13(2)3)16-12-25-28(19(16)27-21)8-7-23-20(30)15-10-14(29(31)32)5-6-17(15)22/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H,23,30)(H,24,26,27).
What are the key properties of 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide?
2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide has a molecular weight of 492.01 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide is sourced from PubChem (CID 16903495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).