(2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine

C18H20ClF2N5S — CID 159525650

IUPAC(2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine
SMILESCCSc1nc(C)c2cnn(C)c2n1.Fc1ccc([C@@H]2CC2NCl)cc1F
InChIInChI=1S/C9H8ClF2N.C9H12N4S/c10-13-9-4-6(9)5-1-2-7(11)8(12)3-5;1-4-14-9-11-6(2)7-5-10-13(3)8(7)12-9/h1-3,6,9,13H,4H2;5H,4H2,1-3H3/t6-,9?;/m0./s1
InChIKeyMCIQRIXGUZSDIV-CZRNMOARSA-N
MW411.91 g/mol
LogP4.35
Rot. Bonds4

About (2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine

(2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine (PubChem CID 159525650) has the molecular formula C18H20ClF2N5S and a molecular weight of 411.91 g/mol. Its IUPAC name is (2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name(2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine
PubChem CID159525650
Molecular FormulaC18H20ClF2N5S
Molecular Weight411.91 g/mol
Exact Mass411.11
IUPAC Name(2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine
SMILESCCSc1nc(C)c2cnn(C)c2n1.Fc1ccc([C@@H]2CC2NCl)cc1F
InChIInChI=1S/C9H8ClF2N.C9H12N4S/c10-13-9-4-6(9)5-1-2-7(11)8(12)3-5;1-4-14-9-11-6(2)7-5-10-13(3)8(7)12-9/h1-3,6,9,13H,4H2;5H,4H2,1-3H3/t6-,9?;/m0./s1
InChIKeyMCIQRIXGUZSDIV-CZRNMOARSA-N
XLogP4.35
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of (2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine (CID 159525650) is (2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for (2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for (2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine is CCSc1nc(C)c2cnn(C)c2n1.Fc1ccc([C@@H]2CC2NCl)cc1F.
What is the InChIKey of (2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine?
The InChIKey is MCIQRIXGUZSDIV-CZRNMOARSA-N. The full InChI is InChI=1S/C9H8ClF2N.C9H12N4S/c10-13-9-4-6(9)5-1-2-7(11)8(12)3-5;1-4-14-9-11-6(2)7-5-10-13(3)8(7)12-9/h1-3,6,9,13H,4H2;5H,4H2,1-3H3/t6-,9?;/m0./s1.
What are the key properties of (2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine?
(2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine has a molecular weight of 411.91 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 159525650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).