1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide

C23H29ClN6O2S — CID 16901324

IUPAC1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide
SMILESCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C23H29ClN6O2S/c1-32-14-12-25-19-18-15-27-30(20(18)29-22(28-19)33-2)13-11-26-21(31)23(9-3-4-10-23)16-5-7-17(24)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3,(H,26,31)(H,25,28,29)
InChIKeyVHIYZWVJNRVPGH-UHFFFAOYSA-N
MW489.05 g/mol
LogP3.89
Rot. Bonds10

About 1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide

1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide (PubChem CID 16901324) has the molecular formula C23H29ClN6O2S and a molecular weight of 489.05 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide
PubChem CID16901324
Molecular FormulaC23H29ClN6O2S
Molecular Weight489.05 g/mol
Exact Mass488.18
IUPAC Name1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide
SMILESCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C23H29ClN6O2S/c1-32-14-12-25-19-18-15-27-30(20(18)29-22(28-19)33-2)13-11-26-21(31)23(9-3-4-10-23)16-5-7-17(24)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3,(H,26,31)(H,25,28,29)
InChIKeyVHIYZWVJNRVPGH-UHFFFAOYSA-N
XLogP3.89
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.05
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide (CID 16901324) is 1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide is COCCNc1nc(SC)nc2c1cnn2CCNC(=O)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide?
The InChIKey is VHIYZWVJNRVPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2S/c1-32-14-12-25-19-18-15-27-30(20(18)29-22(28-19)33-2)13-11-26-21(31)23(9-3-4-10-23)16-5-7-17(24)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3,(H,26,31)(H,25,28,29).
What are the key properties of 1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide?
1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide has a molecular weight of 489.05 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 16901324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).