1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine

C23H22N8S — CID 154463435

IUPAC1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCN1CCN(c2ccc(Nc3ncnc4cnn(-c5nc6ccccc6s5)c34)cc2)CC1
InChIInChI=1S/C23H22N8S/c1-29-10-12-30(13-11-29)17-8-6-16(7-9-17)27-22-21-19(24-15-25-22)14-26-31(21)23-28-18-4-2-3-5-20(18)32-23/h2-9,14-15H,10-13H2,1H3,(H,24,25,27)
InChIKeyNGZLXIPZXFESEE-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.92
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine

1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 154463435) has the molecular formula C23H22N8S and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID154463435
Molecular FormulaC23H22N8S
Molecular Weight442.55 g/mol
Exact Mass442.17
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCN1CCN(c2ccc(Nc3ncnc4cnn(-c5nc6ccccc6s5)c34)cc2)CC1
InChIInChI=1S/C23H22N8S/c1-29-10-12-30(13-11-29)17-8-6-16(7-9-17)27-22-21-19(24-15-25-22)14-26-31(21)23-28-18-4-2-3-5-20(18)32-23/h2-9,14-15H,10-13H2,1H3,(H,24,25,27)
InChIKeyNGZLXIPZXFESEE-UHFFFAOYSA-N
XLogP3.92
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 154463435) is 1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine is CN1CCN(c2ccc(Nc3ncnc4cnn(-c5nc6ccccc6s5)c34)cc2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is NGZLXIPZXFESEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8S/c1-29-10-12-30(13-11-29)17-8-6-16(7-9-17)27-22-21-19(24-15-25-22)14-26-31(21)23-28-18-4-2-3-5-20(18)32-23/h2-9,14-15H,10-13H2,1H3,(H,24,25,27).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 442.55 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 154463435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).