2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

C21H24Cl2N6OS — CID 16904065

IUPAC2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccc(Cl)cc3Cl)c2n1
InChIInChI=1S/C21H24Cl2N6OS/c1-2-11-31-21-26-18(28-8-3-4-9-28)16-13-25-29(19(16)27-21)10-7-24-20(30)15-6-5-14(22)12-17(15)23/h5-6,12-13H,2-4,7-11H2,1H3,(H,24,30)
InChIKeyWAJYBELWAKOTRA-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.67
Rot. Bonds8

About 2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16904065) has the molecular formula C21H24Cl2N6OS and a molecular weight of 479.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16904065
Molecular FormulaC21H24Cl2N6OS
Molecular Weight479.44 g/mol
Exact Mass478.11
IUPAC Name2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccc(Cl)cc3Cl)c2n1
InChIInChI=1S/C21H24Cl2N6OS/c1-2-11-31-21-26-18(28-8-3-4-9-28)16-13-25-29(19(16)27-21)10-7-24-20(30)15-6-5-14(22)12-17(15)23/h5-6,12-13H,2-4,7-11H2,1H3,(H,24,30)
InChIKeyWAJYBELWAKOTRA-UHFFFAOYSA-N
XLogP4.67
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903918
3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903919
5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide
CID 16902899
N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16904005
N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16903863
2-ethoxy-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903898
2,4-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903632
2-chloro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16903886
4-chloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16904028
3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16904071
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16902830
5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905239

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16904065) is 2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccc(Cl)cc3Cl)c2n1.
What is the InChIKey of 2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is WAJYBELWAKOTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6OS/c1-2-11-31-21-26-18(28-8-3-4-9-28)16-13-25-29(19(16)27-21)10-7-24-20(30)15-6-5-14(22)12-17(15)23/h5-6,12-13H,2-4,7-11H2,1H3,(H,24,30).
What are the key properties of 2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 479.44 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16904065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).