(4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione

C18H18ClN5S — CID 89382090

IUPAC(4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione
SMILESCc1cccc(C(=S)c2nn(C3CCCC3)c3nc(Cl)nc(N)c23)c1
InChIInChI=1S/C18H18ClN5S/c1-10-5-4-6-11(9-10)15(25)14-13-16(20)21-18(19)22-17(13)24(23-14)12-7-2-3-8-12/h4-6,9,12H,2-3,7-8H2,1H3,(H2,20,21,22)
InChIKeyQBFHHYNNAYORLS-UHFFFAOYSA-N
MW371.90 g/mol
LogP4.25
Rot. Bonds3

About (4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione

(4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione (PubChem CID 89382090) has the molecular formula C18H18ClN5S and a molecular weight of 371.90 g/mol. Its IUPAC name is (4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione.

Molecular Properties

Compound Name(4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione
PubChem CID89382090
Molecular FormulaC18H18ClN5S
Molecular Weight371.90 g/mol
Exact Mass371.10
IUPAC Name(4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione
SMILESCc1cccc(C(=S)c2nn(C3CCCC3)c3nc(Cl)nc(N)c23)c1
InChIInChI=1S/C18H18ClN5S/c1-10-5-4-6-11(9-10)15(25)14-13-16(20)21-18(19)22-17(13)24(23-14)12-7-2-3-8-12/h4-6,9,12H,2-3,7-8H2,1H3,(H2,20,21,22)
InChIKeyQBFHHYNNAYORLS-UHFFFAOYSA-N
XLogP4.25
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.90
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione?
The IUPAC name of (4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione (CID 89382090) is (4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione.
What is the SMILES notation for (4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione?
The canonical SMILES for (4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione is Cc1cccc(C(=S)c2nn(C3CCCC3)c3nc(Cl)nc(N)c23)c1.
What is the InChIKey of (4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione?
The InChIKey is QBFHHYNNAYORLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5S/c1-10-5-4-6-11(9-10)15(25)14-13-16(20)21-18(19)22-17(13)24(23-14)12-7-2-3-8-12/h4-6,9,12H,2-3,7-8H2,1H3,(H2,20,21,22).
What are the key properties of (4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione?
(4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione has a molecular weight of 371.90 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-chloro-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-methylphenyl)methanethione is sourced from PubChem (CID 89382090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).