N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde

C25H30ClN7OS — CID 145101743

About N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde

N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde (PubChem CID 145101743) has the molecular formula C25H30ClN7OS and a molecular weight of 512.08 g/mol. Its IUPAC name is N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde
• PubChem CID: 145101743
• Molecular Formula: C25H30ClN7OS
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde
• SMILES: CN(C)C1CCN(C=O)CC1.Clc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CCCC3
• InChI: InChI=1S/C17H14ClN5S.C8H16N2O/c18-12-8-23-10(5-6-21-23)7-13(12)22-16-15-11-3-1-2-4-14(11)24-17(15)20-9-19-16;1-9(2)8-3-5-10(7-11)6-4-8/h5-9H,1-4H2,(H,19,20,22);7-8H,3-6H2,1-2H3
• InChIKey: CASQQQSFWYYHAU-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde?

The IUPAC name of N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde (CID 145101743) is N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde.

What is the SMILES notation for N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde?

The canonical SMILES for N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde is CN(C)C1CCN(C=O)CC1.Clc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CCCC3.

What is the InChIKey of N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde?

The InChIKey is CASQQQSFWYYHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5S.C8H16N2O/c18-12-8-23-10(5-6-21-23)7-13(12)22-16-15-11-3-1-2-4-14(11)24-17(15)20-9-19-16;1-9(2)8-3-5-10(7-11)6-4-8/h5-9H,1-4H2,(H,19,20,22);7-8H,3-6H2,1-2H3.

What are the key properties of N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde?

N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde has a molecular weight of 512.08 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde is sourced from PubChem (CID 145101743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).