1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine

C19H24ClN5S — CID 25185693

IUPAC1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCSc1nc(N(CC)CC)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C19H24ClN5S/c1-4-24(5-2)17-15-12-21-25(18(15)23-19(22-17)26-6-3)13-16(20)14-10-8-7-9-11-14/h7-12,16H,4-6,13H2,1-3H3
InChIKeyFVETURAWYVQOMQ-UHFFFAOYSA-N
MW389.96 g/mol
LogP4.76
Rot. Bonds8

About 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine

1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 25185693) has the molecular formula C19H24ClN5S and a molecular weight of 389.96 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID25185693
Molecular FormulaC19H24ClN5S
Molecular Weight389.96 g/mol
Exact Mass389.14
IUPAC Name1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCSc1nc(N(CC)CC)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C19H24ClN5S/c1-4-24(5-2)17-15-12-21-25(18(15)23-19(22-17)26-6-3)13-16(20)14-10-8-7-9-11-14/h7-12,16H,4-6,13H2,1-3H3
InChIKeyFVETURAWYVQOMQ-UHFFFAOYSA-N
XLogP4.76
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.96
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine (CID 25185693) is 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine is CCSc1nc(N(CC)CC)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is FVETURAWYVQOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5S/c1-4-24(5-2)17-15-12-21-25(18(15)23-19(22-17)26-6-3)13-16(20)14-10-8-7-9-11-14/h7-12,16H,4-6,13H2,1-3H3.
What are the key properties of 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 389.96 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25185693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).