7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde

C19H21N7OS — CID 146645014

IUPAC7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde
SMILESCc1cc(Nc2nc(NC3CC4CC5(C=O)CC(C3)N45)nc3sccc23)n[nH]1
InChIInChI=1S/C19H21N7OS/c1-10-4-15(25-24-10)21-16-14-2-3-28-17(14)23-18(22-16)20-11-5-12-7-19(9-27)8-13(6-11)26(12)19/h2-4,9,11-13H,5-8H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyVJKHSJOWSXQFQP-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.83
Rot. Bonds5

About 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde

7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde (PubChem CID 146645014) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde.

Molecular Properties

Compound Name7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde
PubChem CID146645014
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde
SMILESCc1cc(Nc2nc(NC3CC4CC5(C=O)CC(C3)N45)nc3sccc23)n[nH]1
InChIInChI=1S/C19H21N7OS/c1-10-4-15(25-24-10)21-16-14-2-3-28-17(14)23-18(22-16)20-11-5-12-7-19(9-27)8-13(6-11)26(12)19/h2-4,9,11-13H,5-8H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyVJKHSJOWSXQFQP-UHFFFAOYSA-N
XLogP2.83
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde?
The IUPAC name of 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde (CID 146645014) is 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde.
What is the SMILES notation for 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde?
The canonical SMILES for 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde is Cc1cc(Nc2nc(NC3CC4CC5(C=O)CC(C3)N45)nc3sccc23)n[nH]1.
What is the InChIKey of 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde?
The InChIKey is VJKHSJOWSXQFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-10-4-15(25-24-10)21-16-14-2-3-28-17(14)23-18(22-16)20-11-5-12-7-19(9-27)8-13(6-11)26(12)19/h2-4,9,11-13H,5-8H2,1H3,(H3,20,21,22,23,24,25).
What are the key properties of 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde?
7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde has a molecular weight of 395.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonane-3-carbaldehyde is sourced from PubChem (CID 146645014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).