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

C14H21ClN6OS — CID 16902110

IUPAC2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCSc1nc(NC(C)C)c2cnn(CCNC(=O)CCl)c2n1
InChIInChI=1S/C14H21ClN6OS/c1-4-23-14-19-12(18-9(2)3)10-8-17-21(13(10)20-14)6-5-16-11(22)7-15/h8-9H,4-7H2,1-3H3,(H,16,22)(H,18,19,20)
InChIKeyZWOHOVMRIGCRDC-UHFFFAOYSA-N
MW356.88 g/mol
LogP2.11
Rot. Bonds8

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

2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16902110) has the molecular formula C14H21ClN6OS and a molecular weight of 356.88 g/mol. Its IUPAC name is 2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16902110
Molecular FormulaC14H21ClN6OS
Molecular Weight356.88 g/mol
Exact Mass356.12
IUPAC Name2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCSc1nc(NC(C)C)c2cnn(CCNC(=O)CCl)c2n1
InChIInChI=1S/C14H21ClN6OS/c1-4-23-14-19-12(18-9(2)3)10-8-17-21(13(10)20-14)6-5-16-11(22)7-15/h8-9H,4-7H2,1-3H3,(H,16,22)(H,18,19,20)
InChIKeyZWOHOVMRIGCRDC-UHFFFAOYSA-N
XLogP2.11
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 52.11
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

4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 16902112
ethyl N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]carbamate
CID 16902234
3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 16903280
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
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-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylpropanamide
CID 16901941
2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903145
3-cyclopentyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16903289
2-ethoxy-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904466
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 16902243

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16902110) is 2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CCSc1nc(NC(C)C)c2cnn(CCNC(=O)CCl)c2n1.
What is the InChIKey of 2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is ZWOHOVMRIGCRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN6OS/c1-4-23-14-19-12(18-9(2)3)10-8-17-21(13(10)20-14)6-5-16-11(22)7-15/h8-9H,4-7H2,1-3H3,(H,16,22)(H,18,19,20).
What are the key properties of 2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 356.88 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16902110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).