(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C27H28FN7O — CID 166633112

About (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 166633112) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 166633112
• Molecular Formula: C27H28FN7O
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.23
• IUPAC Name: (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccnc(N4CCCC4)c3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C27H28FN7O/c28-19-5-3-4-16(13-19)21-15-31-27(32-20-8-9-30-22(14-20)35-10-1-2-11-35)34-26(21)33-24-18-7-6-17(12-18)23(24)25(29)36/h3-9,13-15,17-18,23-24H,1-2,10-12H2,(H2,29,36)(H2,30,31,32,33,34)/t17-,18+,23+,24-/m1/s1
• InChIKey: SKBBAYHGRVJPJO-HJOCRKTISA-N
• XLogP: 4.11
• TPSA: 109.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 166633112) is (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)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-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccnc(N4CCCC4)c3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2.

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

The InChIKey is SKBBAYHGRVJPJO-HJOCRKTISA-N. The full InChI is InChI=1S/C27H28FN7O/c28-19-5-3-4-16(13-19)21-15-31-27(32-20-8-9-30-22(14-20)35-10-1-2-11-35)34-26(21)33-24-18-7-6-17(12-18)23(24)25(29)36/h3-9,13-15,17-18,23-24H,1-2,10-12H2,(H2,29,36)(H2,30,31,32,33,34)/t17-,18+,23+,24-/m1/s1.

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

(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 166633112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).