N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

C24H28N6S — CID 44528299

IUPACN-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2cccc(CNCCc3cccs3)c2)c2cnc(NC3CCCC3)nc21
InChIInChI=1S/C24H28N6S/c1-30-23-21(16-26-24(28-23)27-19-8-2-3-9-19)22(29-30)18-7-4-6-17(14-18)15-25-12-11-20-10-5-13-31-20/h4-7,10,13-14,16,19,25H,2-3,8-9,11-12,15H2,1H3,(H,26,27,28)
InChIKeyHFALDDHQVUYYTR-UHFFFAOYSA-N
MW432.60 g/mol
LogP4.78
Rot. Bonds8

About N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 44528299) has the molecular formula C24H28N6S and a molecular weight of 432.60 g/mol. Its IUPAC name is N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID44528299
Molecular FormulaC24H28N6S
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC NameN-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2cccc(CNCCc3cccs3)c2)c2cnc(NC3CCCC3)nc21
InChIInChI=1S/C24H28N6S/c1-30-23-21(16-26-24(28-23)27-19-8-2-3-9-19)22(29-30)18-7-4-6-17(14-18)15-25-12-11-20-10-5-13-31-20/h4-7,10,13-14,16,19,25H,2-3,8-9,11-12,15H2,1H3,(H,26,27,28)
InChIKeyHFALDDHQVUYYTR-UHFFFAOYSA-N
XLogP4.78
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 44528299) is N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is Cn1nc(-c2cccc(CNCCc3cccs3)c2)c2cnc(NC3CCCC3)nc21.
What is the InChIKey of N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is HFALDDHQVUYYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6S/c1-30-23-21(16-26-24(28-23)27-19-8-2-3-9-19)22(29-30)18-7-4-6-17(14-18)15-25-12-11-20-10-5-13-31-20/h4-7,10,13-14,16,19,25H,2-3,8-9,11-12,15H2,1H3,(H,26,27,28).
What are the key properties of N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 432.60 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-methyl-3-[3-[(2-thiophen-2-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 44528299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).