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

C20H21N7S — CID 66574511

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCN1CCN(c2ccc(Nc3nc(-c4cccs4)nc4cn[nH]c34)cc2)CC1
InChIInChI=1S/C20H21N7S/c1-26-8-10-27(11-9-26)15-6-4-14(5-7-15)22-20-18-16(13-21-25-18)23-19(24-20)17-3-2-12-28-17/h2-7,12-13H,8-11H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyWJONZVJYBOEHOD-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.58
Rot. Bonds4

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 66574511) has the molecular formula C20H21N7S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID66574511
Molecular FormulaC20H21N7S
Molecular Weight391.50 g/mol
Exact Mass391.16
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCN1CCN(c2ccc(Nc3nc(-c4cccs4)nc4cn[nH]c34)cc2)CC1
InChIInChI=1S/C20H21N7S/c1-26-8-10-27(11-9-26)15-6-4-14(5-7-15)22-20-18-16(13-21-25-18)23-19(24-20)17-3-2-12-28-17/h2-7,12-13H,8-11H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyWJONZVJYBOEHOD-UHFFFAOYSA-N
XLogP3.58
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine (CID 66574511) is N-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine is CN1CCN(c2ccc(Nc3nc(-c4cccs4)nc4cn[nH]c34)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is WJONZVJYBOEHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7S/c1-26-8-10-27(11-9-26)15-6-4-14(5-7-15)22-20-18-16(13-21-25-18)23-19(24-20)17-3-2-12-28-17/h2-7,12-13H,8-11H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 391.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 66574511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).