(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C20H25ClN8O — CID 68783396

About (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68783396) has the molecular formula C20H25ClN8O and a molecular weight of 428.93 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 68783396
• Molecular Formula: C20H25ClN8O
• Molecular Weight: 428.93 g/mol
• Exact Mass: 428.18
• IUPAC Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C4CCNCC4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C20H25ClN8O/c21-15-9-24-20(26-13-8-25-29(10-13)14-3-5-23-6-4-14)28-19(15)27-17-12-2-1-11(7-12)16(17)18(22)30/h1-2,8-12,14,16-17,23H,3-7H2,(H2,22,30)(H2,24,26,27,28)/t11-,12+,16+,17-/m1/s1
• InChIKey: RAVOJQLJGOGZMT-FCLUMBPUSA-N
• XLogP: 2.08
• TPSA: 122.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.93
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68783396) is (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C4CCNCC4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2.

What is the InChIKey of (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is RAVOJQLJGOGZMT-FCLUMBPUSA-N. The full InChI is InChI=1S/C20H25ClN8O/c21-15-9-24-20(26-13-8-25-29(10-13)14-3-5-23-6-4-14)28-19(15)27-17-12-2-1-11(7-12)16(17)18(22)30/h1-2,8-12,14,16-17,23H,3-7H2,(H2,22,30)(H2,24,26,27,28)/t11-,12+,16+,17-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 428.93 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 68783396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).