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

C16H21N5S — CID 3229956

IUPACN',N'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine
SMILESCc1cc(NCCCN(C)C)n2nc(-c3cccs3)cc2n1
InChIInChI=1S/C16H21N5S/c1-12-10-15(17-7-5-8-20(2)3)21-16(18-12)11-13(19-21)14-6-4-9-22-14/h4,6,9-11,17H,5,7-8H2,1-3H3
InChIKeyQRSJZUGPUITFRC-UHFFFAOYSA-N
MW315.45 g/mol
LogP3.13
Rot. Bonds6

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

N',N'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine (PubChem CID 3229956) has the molecular formula C16H21N5S and a molecular weight of 315.45 g/mol. Its IUPAC name is N',N'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine
PubChem CID3229956
Molecular FormulaC16H21N5S
Molecular Weight315.45 g/mol
Exact Mass315.15
IUPAC NameN',N'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine
SMILESCc1cc(NCCCN(C)C)n2nc(-c3cccs3)cc2n1
InChIInChI=1S/C16H21N5S/c1-12-10-15(17-7-5-8-20(2)3)21-16(18-12)11-13(19-21)14-6-4-9-22-14/h4,6,9-11,17H,5,7-8H2,1-3H3
InChIKeyQRSJZUGPUITFRC-UHFFFAOYSA-N
XLogP3.13
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.13
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'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine (CID 3229956) is N',N'-dimethyl-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'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine is Cc1cc(NCCCN(C)C)n2nc(-c3cccs3)cc2n1.
What is the InChIKey of N',N'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine?
The InChIKey is QRSJZUGPUITFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S/c1-12-10-15(17-7-5-8-20(2)3)21-16(18-12)11-13(19-21)14-6-4-9-22-14/h4,6,9-11,17H,5,7-8H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine has a molecular weight of 315.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine is sourced from PubChem (CID 3229956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).