4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide

C16H25ClN6OS — CID 16902112

IUPAC4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
SMILESCCSc1nc(NC(C)C)c2cnn(CCNC(=O)CCCCl)c2n1
InChIInChI=1S/C16H25ClN6OS/c1-4-25-16-21-14(20-11(2)3)12-10-19-23(15(12)22-16)9-8-18-13(24)6-5-7-17/h10-11H,4-9H2,1-3H3,(H,18,24)(H,20,21,22)
InChIKeyJXGUZTKLXJTWCE-UHFFFAOYSA-N
MW384.94 g/mol
LogP2.89
Rot. Bonds10

About 4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide

4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide (PubChem CID 16902112) has the molecular formula C16H25ClN6OS and a molecular weight of 384.94 g/mol. Its IUPAC name is 4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
PubChem CID16902112
Molecular FormulaC16H25ClN6OS
Molecular Weight384.94 g/mol
Exact Mass384.15
IUPAC Name4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
SMILESCCSc1nc(NC(C)C)c2cnn(CCNC(=O)CCCCl)c2n1
InChIInChI=1S/C16H25ClN6OS/c1-4-25-16-21-14(20-11(2)3)12-10-19-23(15(12)22-16)9-8-18-13(24)6-5-7-17/h10-11H,4-9H2,1-3H3,(H,18,24)(H,20,21,22)
InChIKeyJXGUZTKLXJTWCE-UHFFFAOYSA-N
XLogP2.89
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.94
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide 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-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16902110
ethyl N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]carbamate
CID 16902234
3-cyclopentyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16903289
3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 16903280
3,4-diethoxy-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902134
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 16902165
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide
CID 16902156
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide
CID 16902138
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylpropanamide
CID 16901941
4-chloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16904028
2-ethoxy-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904466
N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 16903283

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide?
The IUPAC name of 4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide (CID 16902112) is 4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide.
What is the SMILES notation for 4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide?
The canonical SMILES for 4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide is CCSc1nc(NC(C)C)c2cnn(CCNC(=O)CCCCl)c2n1.
What is the InChIKey of 4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide?
The InChIKey is JXGUZTKLXJTWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN6OS/c1-4-25-16-21-14(20-11(2)3)12-10-19-23(15(12)22-16)9-8-18-13(24)6-5-7-17/h10-11H,4-9H2,1-3H3,(H,18,24)(H,20,21,22).
What are the key properties of 4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide?
4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide has a molecular weight of 384.94 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 16902112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).