N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine

C18H25N5S — CID 3229957

IUPACN',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1cc(C)nc2cc(-c3cccs3)nn12
InChIInChI=1S/C18H25N5S/c1-4-22(5-2)10-7-9-19-17-12-14(3)20-18-13-15(21-23(17)18)16-8-6-11-24-16/h6,8,11-13,19H,4-5,7,9-10H2,1-3H3
InChIKeyVWWIRGYCRUALOU-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.91
Rot. Bonds8

About N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine

N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine (PubChem CID 3229957) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine
PubChem CID3229957
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC NameN',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1cc(C)nc2cc(-c3cccs3)nn12
InChIInChI=1S/C18H25N5S/c1-4-22(5-2)10-7-9-19-17-12-14(3)20-18-13-15(21-23(17)18)16-8-6-11-24-16/h6,8,11-13,19H,4-5,7,9-10H2,1-3H3
InChIKeyVWWIRGYCRUALOU-UHFFFAOYSA-N
XLogP3.91
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine (CID 3229957) is N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine is CCN(CC)CCCNc1cc(C)nc2cc(-c3cccs3)nn12.
What is the InChIKey of N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine?
The InChIKey is VWWIRGYCRUALOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5S/c1-4-22(5-2)10-7-9-19-17-12-14(3)20-18-13-15(21-23(17)18)16-8-6-11-24-16/h6,8,11-13,19H,4-5,7,9-10H2,1-3H3.
What are the key properties of N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine?
N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine has a molecular weight of 343.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine is sourced from PubChem (CID 3229957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).