(1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C24H27N7O2 — CID 162717551

About (1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 162717551) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 162717551
• Molecular Formula: C24H27N7O2
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.22
• IUPAC Name: (1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: N#Cc1cnc(Nc2ccc(N3CCOCC3)cc2N)cc1N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2
• InChI: InChI=1S/C24H27N7O2/c25-12-16-13-28-21(11-20(16)30-23-15-2-1-14(9-15)22(23)24(27)32)29-19-4-3-17(10-18(19)26)31-5-7-33-8-6-31/h1-4,10-11,13-15,22-23H,5-9,26H2,(H2,27,32)(H2,28,29,30)/t14-,15+,22+,23-/m1/s1
• InChIKey: CGBPWUBDLMYEIW-IEFMMKFASA-N
• XLogP: 2.20
• TPSA: 142.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 162717551) is (1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is N#Cc1cnc(Nc2ccc(N3CCOCC3)cc2N)cc1N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2.

What is the InChIKey of (1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is CGBPWUBDLMYEIW-IEFMMKFASA-N. The full InChI is InChI=1S/C24H27N7O2/c25-12-16-13-28-21(11-20(16)30-23-15-2-1-14(9-15)22(23)24(27)32)29-19-4-3-17(10-18(19)26)31-5-7-33-8-6-31/h1-4,10-11,13-15,22-23H,5-9,26H2,(H2,27,32)(H2,28,29,30)/t14-,15+,22+,23-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 2.20, 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-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 162717551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).