cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde

C24H26N6OS — CID 168849848

About cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde

cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde (PubChem CID 168849848) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde
• PubChem CID: 168849848
• Molecular Formula: C24H26N6OS
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.19
• IUPAC Name: cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde
• SMILES: Cc1c(-c2ccn(C(C)C)n2)sc2nc(-c3ccccn3)nc(N[C@@H]3CC[C@H](C=O)C3)c12
• InChI: InChI=1S/C24H26N6OS/c1-14(2)30-11-9-18(29-30)21-15(3)20-23(26-17-8-7-16(12-17)13-31)27-22(28-24(20)32-21)19-6-4-5-10-25-19/h4-6,9-11,13-14,16-17H,7-8,12H2,1-3H3,(H,26,27,28)/t16-,17+/m0/s1
• InChIKey: PDPVHAXQOXACQL-DLBZAZTESA-N
• XLogP: 5.29
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	5.29
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 cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde?

The IUPAC name of cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde (CID 168849848) is cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde.

What is the SMILES notation for cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde?

The canonical SMILES for cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde is Cc1c(-c2ccn(C(C)C)n2)sc2nc(-c3ccccn3)nc(N[C@@H]3CC[C@H](C=O)C3)c12.

What is the InChIKey of cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde?

The InChIKey is PDPVHAXQOXACQL-DLBZAZTESA-N. The full InChI is InChI=1S/C24H26N6OS/c1-14(2)30-11-9-18(29-30)21-15(3)20-23(26-17-8-7-16(12-17)13-31)27-22(28-24(20)32-21)19-6-4-5-10-25-19/h4-6,9-11,13-14,16-17H,7-8,12H2,1-3H3,(H,26,27,28)/t16-,17+/m0/s1.

What are the key properties of cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde?

cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde has a molecular weight of 446.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde is sourced from PubChem (CID 168849848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).