9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde

C24H26N6OS — CID 142366057

IUPAC9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
SMILESCN1C2CCNCC1CC2.O=Cc1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C16H10N4OS.C8H16N2/c21-10-11-3-5-17-14(8-11)12-9-18-20-6-4-13(19-16(12)20)15-2-1-7-22-15;1-10-7-2-3-8(10)6-9-5-4-7/h1-10H;7-9H,2-6H2,1H3
InChIKeyTWTGPHHGDUZWLM-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.77
Rot. Bonds3

About 9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde

9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde (PubChem CID 142366057) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde.

Molecular Properties

Compound Name9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
PubChem CID142366057
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
SMILESCN1C2CCNCC1CC2.O=Cc1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C16H10N4OS.C8H16N2/c21-10-11-3-5-17-14(8-11)12-9-18-20-6-4-13(19-16(12)20)15-2-1-7-22-15;1-10-7-2-3-8(10)6-9-5-4-7/h1-10H;7-9H,2-6H2,1H3
InChIKeyTWTGPHHGDUZWLM-UHFFFAOYSA-N
XLogP3.77
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxoimidazolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
CID 134574413
2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
CID 134574579
3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
CID 134554023
N-methyl-N-[(5-methylpiperidin-2-yl)methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134558476
(4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
CID 153180581
N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539764
2-amino-3-(1-oxopropan-2-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134564863
[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[2-[(2-hydroxy-2-methylpropyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
CID 134539799
3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
CID 134574548
N-[(2S)-2-(diethylamino)propyl]-2-(1,3-oxazol-2-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539753
9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane
CID 16662419
3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-[2-imidazol-1-ylethyl(methyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
CID 134540024

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde?
The IUPAC name of 9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde (CID 142366057) is 9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde.
What is the SMILES notation for 9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde?
The canonical SMILES for 9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde is CN1C2CCNCC1CC2.O=Cc1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of 9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde?
The InChIKey is TWTGPHHGDUZWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4OS.C8H16N2/c21-10-11-3-5-17-14(8-11)12-9-18-20-6-4-13(19-16(12)20)15-2-1-7-22-15;1-10-7-2-3-8(10)6-9-5-4-7/h1-10H;7-9H,2-6H2,1H3.
What are the key properties of 9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde?
9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde has a molecular weight of 446.58 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde is sourced from PubChem (CID 142366057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).